Dimethomorph C21H22ClNO4 structure

C21H22ClNO4 structure
Molecular Formula C21H22ClNO4
Average mass 387.857 Da
Density 1.2±0.1 g/cm3
Boiling Point 584.9±50.0 °C at 760 mmHg
Flash Point 307.5±30.1 °C
Molar Refractivity 104.9±0.3 cm3
Polarizability 41.6±0.5 10-24cm3
Surface Tension 45.6±3.0 dyne/cm
Molar Volume 315.1±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 584.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.5±30.1 °C
Index of Refraction: 1.581
Molar Refractivity: 104.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 193.60
ACD/KOC (pH 5.5): 1508.59
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 193.60
ACD/KOC (pH 7.4): 1508.59
Polar Surface Area: 48 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 315.1±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) = 2.36
 Log Kow (Exper. database match) = 2.68
 Exper. Ref: Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 496.21 (Adapted Stein & Brown method)
 Melting Pt (deg C): 210.83 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.93E-009 (Modified Grain method)
 MP (exp database): 148 deg C
 VP (exp database): 7.38E-09 mm Hg at 25 deg C
 Subcooled liquid VP: 1.21E-007 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): 18.72
 log Kow used: 2.68 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 37.302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.01E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.262E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.68 (exp database)
 Log Kaw used: -13.384 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 16.064
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5071
 Biowin2 (Non-Linear Model) : 0.3195
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9563 (months )
 Biowin4 (Primary Survey Model) : 3.4727 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2264
 Biowin6 (MITI Non-Linear Model): 0.0263
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.4160
 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): 1.61E-005 Pa (1.21E-007 mm Hg)
 Log Koa (Koawin est ): 16.064
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.186 
 Octanol/air (Koa) model: 2.84E+003 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.87 
 Mackay model : 0.937 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 106.6732 E-12 cm3/molecule-sec
 Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.203 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec
 Half-Life = 0.045 Days (at 7E11 mol/cm3)
 Half-Life = 1.091 Hrs
 Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 9732
 Log Koc: 3.988 

 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 = 1.364 (BCF = 23.1)
 log Kow used: 2.68 (expkow database)

 Volatilization from Water:
 Henry LC: 1.01E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.142E+012 hours (4.757E+010 days)
 Half-Life from Model Lake : 1.245E+013 hours (5.189E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 3.73 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.62 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 4.28e-008 0.751 1000 
 Water 12.8 1.44e+003 1000 
 Soil 87 2.88e+003 1000 
 Sediment 0.157 1.3e+004 0 
 Persistence Time: 2.5e+003 hr




 

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