Home Page Flashcards Naled C4H7Br2Cl2O4P structure - Flashcards

Naled C4H7Br2Cl2O4P structure – Flashcards

Flashcard maker : Oscar Hall

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Vapor Pressure:
Experimental Refraction Index:
Experimental Solubility:
Appearance:
First-Aid:
Exposure Routes:
Symptoms:
Target Organs:
Incompatibility:
Personal Protection:
Exposure Limits:
Drug Status:
Compound Source:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₄H₇Br₂Cl₂O₄P
Average mass	380.784 Da
Density	2.0±0.1 g/cm³
Boiling Point	273.8±40.0 °C at 760 mmHg
Flash Point	119.4±27.3 °C
Molar Refractivity	57.8±0.3 cm³
Polarizability	22.9±0.5 10^-24cm³
Surface Tension	49.1±3.0 dyne/cm
Molar Volume	187.4±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  27 °C Jean-Claude Bradley Open Melting Point Dataset 21715
  
  26 °C FooDB FDB008480
- Experimental Boiling Point:
  
  0.5 °C / 110 mmHg (52.4213 °C / 760 mmHg)
  FooDB FDB008480
- Experimental Vapor Pressure:
  
  0.0002 mmHg NIOSH TB9450000
- Experimental Refraction Index:
  
  25 FooDB FDB008480
- Experimental Solubility:
  
  Insoluble NIOSH TB9450000

Miscellaneous

Appearance:

Colorless to white solid or straw-colored liquid (above 80F) with a slightly pungent odor. [insecticide] NIOSH TB9450000
First-Aid:

Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH TB9450000
Exposure Routes:

inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH TB9450000

Symptoms:

Irritation eyes, skin; miosis, lacrimation (discharge of tears); headache; chest tightness, wheezing, laryngeal spasm; salivation; cyanosis; anorexia, nausea, vomiting, abdominal cramp, diarrhea; lass
itude (weakness, exhaustion), twitching, paralysis; dizziness, ataxia, convulsions; low blood pressure; cardiac irregularities NIOSH TB9450000

Target Organs:

Eyes, skin, respiratory system, central nervous system, cardiovascular system, blood cholinesterase NIOSH TB9450000
Incompatibility:

Strong oxidizers, acids, sunlight, water [Note: Corrosive to metals. Hydrolyzed in presence of water.] NIOSH TB9450000
Personal Protection:

Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Eyewash NIOSH TB9450000
Exposure Limits:

NIOSH REL : TWA 3 mg/m 3 [skin] OSHA PEL ?: TWA 3 mg/m 3 NIOSH TB9450000
Drug Status:

agricultural use Microsource
[00330016]
Compound Source:

synthetic Microsource
[00330016]

Gas Chromatography

Retention Index (Kovats):

1635 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 270 C; CAS no: 300765; Active phase: DB-1; Carrier gas: He; Data type: Kovats RI; Authors: Hall, G.L.; Whitehead, W.E.; Mourer, C.R.; Shibamoto, T., A new gas chromatographic retention index for pesticides and related compounds, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 266-271.) NIST Spectra nist ri

1668 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 270 C; CAS no: 300765; Active phase: DB-5; Carrier gas: He; Data type: Kovats RI; Authors: Hall, G.L.; Whitehead, W.E.; Mourer, C.R.; Shibamoto, T., A new gas chromatographic retention index for pesticides and related compounds, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 266-271.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1601 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 80 0C (0.5 min) ^ 25 0C/min -> 185 0C ^ 5 0C/min -> 225 0C (3 min); CAS no: 300765; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Szeto, S.Y.; Price, P.M., Persistence of pesticide residues in mineral and organic soils in the Fraser Valley of British Columbia, J. Agric. Food Chem., 39(9), 1991, 1679-1684.) NIST Spectra nist ri

1602 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 300765; Active phase: Ultra-1; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri

1633.5 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 300765; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri

1630 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1 m; Column type: Packed; Heat rate: 4 K/min; Start T: 140 C; End T: 210 C; End time: 20 min; CAS no: 300765; Active phase: OV-1; Carrier gas: Helium; Substrate: Chromosorb W AW DMCS; Data type: Normal alkane RI; Authors: TSunoda, N., Simultaneous determination of organophosphorous pesticides in forencis chemistry by gas-liquid chromatography with hydrogen flame ionization detector, Eisei Kagaku, 32(2), 1986, 91-100.) NIST Spectra nist ri

1645 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 190 C; CAS no: 300765; Active phase: OV-1; Carrier gas: Helium; Substrate: Chromosorb W AW DMCS; Data type: Normal alkane RI; Authors: TSunoda, N., Simultaneous determination of organophosphorous pesticides in forencis chemistry by gas-liquid chromatography with hydrogen flame ionization detector, Eisei Kagaku, 32(2), 1986, 91-100.) NIST Spectra nist ri

1640.8 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2.4 m; Column type: Packed; Heat rate: 10 K/min; Start T: 150 C; End T: 300 C; CAS no: 300765; Active phase: OV-101; Substrate: Gas Chrom Q; Data type: Normal alkane RI; Authors: Bowman, M.C.; Beroza, M., GLC Retention Times of Pesticides and Metabolites Containing Phosphorus and Sulfur on Four Thermally Stable Columns, J. Ass. Offic. Anal. Chem, 53(3), 1970, 499-508.) NIST Spectra nist ri

1649.1 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 300765; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) NIST Spectra nist ri

1638.6 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 300765; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri

1650.6 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 125 C; End T: 250 C; End time: 10 min; Start time: 10 min; CAS no: 300765; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri

1649.8 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 85 0C (1 min) ^ 40 0C/min -> 150 0C (2 min) ^ 10 0C/min -> 280 0C (20 min); CAS no: 300765; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Holland, P.T.; McNaughton, D.E.; Malcolm, C.P., Multiresidue analysis of pesticides in wines by solid-phase extraction, J. AOAC Int., 77(1), 1994, 79-86.) NIST Spectra nist ri

1651.2 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 57 0C (1 min) ^ 15 0C/min -> 130 0C (1 min) ^ 2.3 0C/min -> 270 0C (20 min); CAS no: 300765; Active phase: DB-5; Data type: Normal alkane RI; Authors: Bernal, J.L.; del Nozal, M.J.; Atienza, J.; Jimenez, J.J., Multidetermination of PCBs and pesticides by use of a dual GC column-dual detector system, Chromatographia, 33(1/2), 1992, 67-76.) NIST Spectra nist ri

1636.3 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (0.5 min) ^ 30 0C/min -> 160 0C ^ 5 0C/min -> 290 0C (5 min) (total run time 34.8 min); CAS no: 300765; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Holstege, D.M.; Scharberg, D.L.; Richardson, E.R.; Moller, G., Multiresidue screen for organophosphorus insecticides using gel permeation chromatography — silica gel cleanup, J. Ass. Offic. Anal. Chem, 74(2), 1991, 394-399.) NIST Spectra nist ri

1930 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 300765; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri

Retention Index (Linear):

1590 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 12 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 120 C; End T: 250 C; CAS no: 300765; Active phase: CBP-1; Carrier gas: N2; Data type: Linear RI; Authors: Oyama, N.; Sano, T.; Syoyama, M.; Maeda, K., Studies on systematic analysis of poisonous compounds in forensic chemistry. II. Application of capillary column gas chromatography to substance identification by means of retention indices, Eisei Kagaku, 33(5), 1987, 342-348.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density:	2.0±0.1 g/cm³
Boiling Point:	273.8±40.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization:	49.2±3.0 kJ/mol
Flash Point:	119.4±27.3 °C
Index of Refraction:	1.529
Molar Refractivity:	57.8±0.3 cm³
#H bond acceptors:	4
#H bond donors:	0
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	1.86
ACD/LogD (pH 5.5):	2.19
ACD/BCF (pH 5.5):	27.21
ACD/KOC (pH 5.5):	370.35
ACD/LogD (pH 7.4):	2.19
ACD/BCF (pH 7.4):	27.21
ACD/KOC (pH 7.4):	370.35
Polar Surface Area:	55 Å²
Polarizability:	22.9±0.5 10^-24cm³
Surface Tension:	49.1±3.0 dyne/cm
Molar Volume:	187.4±3.0 cm³

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.60
 Log Kow (Exper. database match) = 1.38
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 327.79 (Adapted Stein & Brown method)
 Melting Pt (deg C): 76.37 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000423 (Modified Grain method)
 MP (exp database): 27 deg C
 BP (exp database): 110 @ 0.5 mm Hg deg C
 VP (exp database): 2.00E-04 mm Hg at 20 deg C
 Subcooled liquid VP: 0.000209 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 266.7
 log Kow used: 1.38 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.5 mg/L ( deg C)
 Exper. Ref: USDA PESTICIDE PROP DATABASE

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 10519 mg/L
 Wat Sol (Exper. database match) = 1.50
 Exper. Ref: USDA PESTICIDE PROP DATABASE

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Esters
 Esters (phosphate)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.45E-010 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 6.51E-05 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.947E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.38 (exp database)
 Log Kaw used: -2.575 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.955
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3812
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0108 (months )
 Biowin4 (Primary Survey Model) : 3.4798 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0525
 Biowin6 (MITI Non-Linear Model): 0.0001
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.3927
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.0279 Pa (0.000209 mm Hg)
 Log Koa (Koawin est ): 3.955
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000108 
 Octanol/air (Koa) model: 2.21E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00387 
 Mackay model : 0.00854 
 Octanol/air (Koa) model: 1.77E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.3444 E-12 cm3/molecule-sec
 Half-Life = 1.686 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 20.231 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00621 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 96.03
 Log Koc: 1.982 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = -0.417 (BCF = 0.3825)
 log Kow used: 1.38 (expkow database)

 Volatilization from Water:
 Henry LC: 6.51E-005 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 19.54 hours
 Half-Life from Model Lake : 376.8 hours (15.7 days)

 Removal In Wastewater Treatment:
 Total removal: 5.22 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.80 percent
 Total to Air: 3.33 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.29 40.5 1000 
 Water 45 1.44e+003 1000 
 Soil 50.6 2.88e+003 1000 
 Sediment 0.109 1.3e+004 0 
 Persistence Time: 512 hr

Click to predict properties on the Chemicalize site

Naled C4H7Br2Cl2O4P structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Vapor Pressure:

Experimental Refraction Index:

Experimental Solubility:

Appearance:

First-Aid:

Exposure Routes:

Symptoms:

Target Organs:

Incompatibility:

Personal Protection:

Exposure Limits:

Drug Status:

Compound Source:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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