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Dicrotophos C8H16NO5P structure – Flashcards

Flashcard maker : Gabriela Compton

Contents

Experimental Boiling Point:
Experimental Vapor Pressure:
Experimental Flash Point:
Experimental Solubility:
Appearance:
First-Aid:
Exposure Routes:
Symptoms:
Target Organs:
Incompatibility:
Personal Protection:
Exposure Limits:
Retention Index (Normal Alkane):

Molecular Formula	C₈H₁₆NO₅P
Average mass	237.190 Da
Density	1.2±0.1 g/cm³
Boiling Point	307.5±34.0 °C at 760 mmHg
Flash Point	139.7±25.7 °C
Molar Refractivity	54.9±0.3 cm³
Polarizability	21.8±0.5 10^-24cm³
Surface Tension	36.5±3.0 dyne/cm
Molar Volume	201.6±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Boiling Point:
  
  752 F (400 °C)
  NIOSH TC3850000
- Experimental Vapor Pressure:
  
  0.0001 mmHg NIOSH TC3850000
- Experimental Flash Point:
  
  200 F (93.3333 °C)
  NIOSH TC3850000
- Experimental Solubility:
  
  Miscible NIOSH TC3850000

Miscellaneous

Appearance:

Yellow-brown liquid with a mild, ester odor. [insecticide] NIOSH TC3850000
First-Aid:

Eye: Irrigate immediately Skin: Water wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH TC3850000
Exposure Routes:

inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH TC3850000

Symptoms:

Headache, nausea, dizziness, anxiety, restlessness, muscle twitching, lassitude (weakness, exhaustion), tremor, incoordination, vomiting, abdominal cramps, diarrhea; salivation, sweating, lacrimation
(discharge of tears), rhinitis; anorexia, malaise (vague feeling of discomfort) NIOSH TC3850000

Target Organs:

central nervous system, blood cholinesterase NIOSH TC3850000
Incompatibility:

Metals [Note: Corrosive to cast iron, mild steel, brass & stainless steel.] NIOSH TC3850000
Personal Protection:

Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Quick drench NIOSH TC3850000
Exposure Limits:

NIOSH REL : TWA 0.25 mg/m 3 [skin] OSHA PEL ?: none NIOSH TC3850000

Gas Chromatography

Retention Index (Normal Alkane):

1645.4 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 18 K/min; Start T: 60 C; End T: 265 C; Start time: 1 min; CAS no: 141662; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Liao, W.; Joe, T.; Cusick, W.G., Multiresidue screening method for fresh fruits and vegetables with gas chromatographic/mass spectrometric detection, J. Ass. Offic. Anal. Chem, 74(3), 1991, 554-565.) NIST Spectra nist ri

1674.4 (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: 141662; 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

1639.8 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 4 K/min; Start T: 200 C; End T: 290 C; CAS no: 141662; Active phase: SE-30; Data type: Normal alkane RI; Authors: Krijgsman, W.; van de Kamp, C.G., Analysis of organophosphorus pesticides by capillary gas chromatography with flame photometric detection, J. Chromatogr., 117, 1976, 201-205.) NIST Spectra nist ri

1665.9 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 141662; Active phase: DC-200; Carrier gas: He; Substrate: Chromosorb W HP (80-100 mesh); Data type: Normal alkane RI; Authors: Laski, R.R.; Watts, R.R., Gas chromatography of organonitrogen pesticides, using a nitrogen-specific detection system, J. Ass. Offic. Anal. Chem, 55(2), 1973, 328-332.) 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: 141662; 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

1645.3 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 ft; Column type: Packed; CAS no: 141662; Active phase: DC-200; Carrier gas: N2; Substrate: Gas Chrom Q; Data type: Normal alkane RI; Authors: Watts, R.R.; Storherr, R.W., Gas chromatography of organophosphorus pesticides: Retention times and response data on three columns, J. Ass. Offic. Anal. Chem, 52(3), 1969, 513-521.) NIST Spectra nist ri

1639.5 (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: 141662; 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

1673.9 (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: 141662; 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

1661 (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: 141662; 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

1650 (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: 141662; 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

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

Density:	1.2±0.1 g/cm³
Boiling Point:	307.5±34.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization:	54.8±3.0 kJ/mol
Flash Point:	139.7±25.7 °C
Index of Refraction:	1.457
Molar Refractivity:	54.9±0.3 cm³
#H bond acceptors:	6
#H bond donors:	0
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	-0.36
ACD/LogD (pH 5.5):	-0.24
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	17.71
ACD/LogD (pH 7.4):	-0.24
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	17.71
Polar Surface Area:	75 Å²
Polarizability:	21.8±0.5 10^-24cm³
Surface Tension:	36.5±3.0 dyne/cm
Molar Volume:	201.6±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) = -1.10
 Log Kow (Exper. database match) = 0.00
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 337.53 (Adapted Stein & Brown method)
 Melting Pt (deg C): 79.21 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00026 (Modified Grain method)
 MP (exp database): < 25 deg C
 VP (exp database): 1.60E-04 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.782e+004
 log Kow used: 0.00 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
 Exper. Ref: SHIU,WY ET AL (1990)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: SHIU,WY ET AL (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.20E-012 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 5.03E-11 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.917E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.00 (exp database)
 Log Kaw used: -8.687 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 8.687
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1587
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7745 (weeks )
 Biowin4 (Primary Survey Model) : 4.1763 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2961
 Biowin6 (MITI Non-Linear Model): 0.1016
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3238
 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): 0.0213 Pa (0.00016 mm Hg)
 Log Koa (Koawin est ): 8.687
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000141 
 Octanol/air (Koa) model: 0.000119 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00505 
 Mackay model : 0.0111 
 Octanol/air (Koa) model: 0.00946 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 52.2422 E-12 cm3/molecule-sec
 Half-Life = 0.205 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.457 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
 Half-Life = 1.007 Days (at 7E11 mol/cm3)
 Half-Life = 24.179 Hrs
 Fraction sorbed to airborne particulates (phi): 0.00809 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 366.2
 Log Koc: 2.564 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.00 (expkow database)

 Volatilization from Water:
 Henry LC: 5.03E-011 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.793E+007 hours (7.469E+005 days)
 Half-Life from Model Lake : 1.956E+008 hours (8.148E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.00118 4.08 1000 
 Water 38.5 360 1000 
 Soil 61.4 720 1000 
 Sediment 0.0711 3.24e+003 0 
 Persistence Time: 582 hr

Click to predict properties on the Chemicalize site

Dicrotophos C8H16NO5P structure – Flashcards

Experimental Boiling Point:

Experimental Vapor Pressure:

Experimental Flash Point:

Experimental Solubility:

Appearance:

First-Aid:

Exposure Routes:

Symptoms:

Target Organs:

Incompatibility:

Personal Protection:

Exposure Limits:

Retention Index (Normal Alkane):

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