Cyantraniliprole C19H14BrClN6O2 structure

C19H14BrClN6O2 structure
Molecular Formula C19H14BrClN6O2
Average mass 473.711 Da
Density 1.6±0.1 g/cm3
Boiling Point 561.3±50.0 °C at 760 mmHg
Flash Point 293.2±30.1 °C
Molar Refractivity 114.0±0.5 cm3
Polarizability 45.2±0.5 10-24cm3
Surface Tension 58.5±7.0 dyne/cm
Molar Volume 293.9±7.0 cm3

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

Density: 1.6±0.1 g/cm3
Boiling Point: 561.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.2±30.1 °C
Index of Refraction: 1.704
Molar Refractivity: 114.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 209.07
ACD/KOC (pH 5.5): 1593.94
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 208.51
ACD/KOC (pH 7.4): 1589.62
Polar Surface Area: 113 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 58.5±7.0 dyne/cm
Molar Volume: 293.9±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) = 3.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 698.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 305.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.34E-016 (Modified Grain method)
Subcooled liquid VP: 1.83E-013 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.6741
log Kow used: 3.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 66.645 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.79E-023 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.239E-016 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.43 (KowWin est)
Log Kaw used: -21.136 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.566
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8567
Biowin2 (Non-Linear Model) : 0.8255
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3299 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.1038 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1416
Biowin6 (MITI Non-Linear Model): 0.0007
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0848
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): 2.44E-011 Pa (1.83E-013 mm Hg)
Log Koa (Koawin est ): 24.566
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.23E+005 
Octanol/air (Koa) model: 9.04E+011 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1 
Mackay model : 1 
Octanol/air (Koa) model: 1 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.0565 E-12 cm3/molecule-sec
Half-Life = 0.666 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.994 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 997.8
Log Koc: 2.999 
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 = 1.941 (BCF = 87.3)
log Kow used: 3.43 (estimated)
Volatilization from Water:
Henry LC: 1.79E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.119E+019 hours (2.966E+018 days)
Half-Life from Model Lake : 7.766E+020 hours (3.236E+019 days)
Removal In Wastewater Treatment:
Total removal: 11.53 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 11.36 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 3.71e-010 16 1000 
Water 4.98 4.32e+003 1000 
Soil 94.6 8.64e+003 1000 
Sediment 0.446 3.89e+004 0 
Persistence Time: 7.47e+003 hr

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