Home Page Flashcards Myclobutanil C15H17ClN4 structure - Flashcards

Myclobutanil C15H17ClN4 structure – Flashcards

Flashcard maker : Ruth Blanco

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Solubility:
Safety:
Target Organs:
Bio Activity:
Retention Index (Kovats):
Retention Index (Normal Alkane):

Molecular Formula	C₁₅H₁₇ClN₄
Average mass	288.775 Da
Density	1.2±0.1 g/cm³
Boiling Point	465.2±55.0 °C at 760 mmHg
Flash Point	235.2±31.5 °C
Molar Refractivity	83.5±0.5 cm³
Polarizability	33.1±0.5 10^-24cm³
Surface Tension	44.7±7.0 dyne/cm
Molar Volume	247.9±7.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  63 °C LKT Labs
  [M9608]
  
  73-75 °C LabNetwork LN01300688
- Experimental Boiling Point:
  
  202 °C LKT Labs
  [M9608]
- Experimental Solubility:
  
  Soluble in water and aromatic hydrocarbons. Insoluble in aliphatic hydrocarbons. LKT Labs
  [M9608]
Miscellaneous
- Safety:
  
  63-22-36-51/53 LKT Labs
  [M9608]
  
  H302 H319 H361 H411 LKT Labs
  [M9608]
  
  N, Xn LKT Labs
  [M9608]
  
  UN 3077 9/PG 3 LKT Labs
  [M9608]
- Target Organs:
  
  Antifungal TargetMol T2199
- Bio Activity:
  
  Microbiology & Virology TargetMol T2199
  
  Others TargetMol T2199

Gas Chromatography

Retention Index (Kovats):

2363 (estimated with error: 89) NIST Spectra mainlib_320514, replib_289884, replib_378603, replib_318568, replib_320570

Retention Index (Normal Alkane):

2157 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>20C/min =>120C => 5C/min => 300C(10min); CAS no: 96281504; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimadzu Corporation, Analysis of 124 pesticides with capillary GC-FTD and GC-ECD, 2003.) NIST Spectra nist ri

2198 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 96281504; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006., Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min) =>25C/min =>150C=>3C/min => 200C=> 8C/min =>280C(10min); CAS no: 96281504; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wong, J.W.; Webster, M.G.; Bezabeh, D.Z.; Hengel, M.J.; Ngim, K.K.; Krynitsky, A.J.; Ebeler, S.E., Multiresidue determination of pesticides in malt beverages by capillary gas chromatography with mass spectrometry and selected ion monitoring, J. Agric. Food Chem., 52, 2004, 6361-6372.) NIST Spectra nist ri

2183.9 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>20C/min =>120C => 5C/min => 300C(10min); CAS no: 96281504; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimadzu Corporation, Analysis of 124 pesticides with capillary GC-FTD and GC-ECD, 2003.) NIST Spectra nist ri

2193.9 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70 C (3.5 min) ^ 50 C/min -> 150 C ^ 5 C/min -> 180 C (5 min) ^ 4 C/min -> 205 C (5 min) ^ 4 C/min -> 300 C (5 min); CAS no: 96281504; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Martinez Vidal, J.L.; Arrebola, F.J.; Mateu-Sanchez, M., Application of gas chromatography-tandem mass spectrometry to the analysis of pesticides in fruits and vegetables, J. Chromatogr. A, 959, 2002, 203-213.) NIST Spectra nist ri

2199.1 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 110C(1min) =>20C/min=> 230C=>15C/min =>280C (5min); CAS no: 96281504; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sanchez-Brunete, C.; Miguel, E.; Tadeo, J.L., Multiresidue analysis of fungicides in soil by sonication-assisted extraction in small columns and gas chromatography, J. Chromatogr. A, 976, 2002, 319-327.) NIST Spectra nist ri

2225.2 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(0.5min) =>10C/min=>270C(0.1min) =>25C/min =>290C(2min); CAS no: 96281504; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Soleas, G.J.; Yan, J.; Hom, K.; Goldberg, D.M., Multiresidue analysis of seventeen pesticides in wine by gas chromatography with mass-selective detection, J. Chromatogr. A, 882, 2000, 205-212.) NIST Spectra nist ri

2190.3 (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: 96281504; 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

2214 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 C (1.13 min) ^ 30 C/min -> 150 C ^ 3 C/min -> 205 C ^ 10 C/min -> 250 C (20 min); CAS no: 96281504; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cook, J.; Engel, M.; Wylie, P.; Quimby, B., Multiresidue screening of pesticides in foods using retention time locking, GC-AED, database search, and GC/MS identification, J. AOAC Int., 82(2), 1999, 313-326.) NIST Spectra nist ri

2168.5 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 190 0C (14 min) ^ 20 0C/min -> 230 0C (7 min) ^ 20 0C/min -> 250 0C (5 min); CAS no: 96281504; Active phase: SPB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Sannino, A.; Bandini, M.; Bolzoni, L., Multiresidue determination of 19 fungicides in processed fruits and vegetables by capillary gas chromatography after gel permeation chromatography, J. AOAC Int., 82(5), 1999, 1229-1238.) NIST Spectra nist ri

2199.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 50 C(2min) => 20C/min => 150C => 6C/min => 280C (30min); CAS no: 96281504; Active phase: NB-54; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tamura, Y.; Nagayama, T.; Kobayashi, M.; Hiashimoto, T.; Haneishi, N.; Ito, M.; Tomomatsu, T., Simultaneous determination of organonitrogen and carbamate pescticides in foods by an internal standard method based on retention indices in dual-column gas chromatography, Shokuhin Eiseigaku Zasshi, 39(3), 1998, 225-232.) NIST Spectra nist ri

2189 (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: 96281504; 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

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

Density:	1.2±0.1 g/cm³
Boiling Point:	465.2±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization:	72.7±3.0 kJ/mol
Flash Point:	235.2±31.5 °C
Index of Refraction:	1.589
Molar Refractivity:	83.5±0.5 cm³
#H bond acceptors:	4
#H bond donors:	0
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	0

ACD/LogP:	2.82
ACD/LogD (pH 5.5):	3.19
ACD/BCF (pH 5.5):	157.18
ACD/KOC (pH 5.5):	1299.24
ACD/LogD (pH 7.4):	3.19
ACD/BCF (pH 7.4):	157.30
ACD/KOC (pH 7.4):	1300.27
Polar Surface Area:	55 Å²
Polarizability:	33.1±0.5 10^-24cm³
Surface Tension:	44.7±7.0 dyne/cm
Molar Volume:	247.9±7.0 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) = 3.50
 Log Kow (Exper. database match) = 2.94
 Exper. Ref: BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 407.11 (Adapted Stein & Brown method)
 Melting Pt (deg C): 166.68 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.33E-006 (Modified Grain method)
 MP (exp database): 65.5 deg C
 BP (exp database): 205 @ 1 mm Hg deg C
 VP (exp database): 1.60E-06 mm Hg at 25 deg C
 Subcooled liquid VP: 4.02E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 23.9
 log Kow used: 2.94 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 142 mg/L (25 deg C)
 Exper. Ref: TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 29.244 mg/L
 Wat Sol (Exper. database match) = 142.00
 Exper. Ref: TOMLIN,C (1994)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.34E-009 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 4.28E-09 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.704E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.94 (exp database)
 Log Kaw used: -6.757 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 9.697
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6591
 Biowin2 (Non-Linear Model) : 0.8398
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3582 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3162 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2458
 Biowin6 (MITI Non-Linear Model): 0.0503
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.7663
 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): 0.000536 Pa (4.02E-006 mm Hg)
 Log Koa (Koawin est ): 9.697
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0056 
 Octanol/air (Koa) model: 0.00122 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.168 
 Mackay model : 0.309 
 Octanol/air (Koa) model: 0.089 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.0365 E-12 cm3/molecule-sec
 Half-Life = 1.520 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 18.241 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.239 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.143E+005
 Log Koc: 5.058 

 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 = 1.564 (BCF = 36.63)
 log Kow used: 2.94 (expkow database)

 Volatilization from Water:
 Henry LC: 4.28E-009 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.325E+005 hours (9686 days)
 Half-Life from Model Lake : 2.536E+006 hours (1.057E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 5.21 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 5.09 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 0.0323 36.5 1000 
 Water 13.3 900 1000 
 Soil 86.4 1.8e+003 1000 
 Sediment 0.265 8.1e+003 0 
 Persistence Time: 1.73e+003 hr

Click to predict properties on the Chemicalize site

Myclobutanil C15H17ClN4 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Solubility:

Safety:

Target Organs:

Bio Activity:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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