AT7519 C16H17Cl2N5O2 structure

C16H17Cl2N5O2 structure
Molecular Formula C16H17Cl2N5O2
Average mass 382.245 Da
Density 1.5±0.1 g/cm3
Boiling Point 586.0±50.0 °C at 760 mmHg
Flash Point 308.2±30.1 °C
Molar Refractivity 94.4±0.4 cm3
Polarizability 37.4±0.5 10-24cm3
Surface Tension 72.5±5.0 dyne/cm
Molar Volume 257.4±5.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 586.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 308.2±30.1 °C
Index of Refraction: 1.654
Molar Refractivity: 94.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.95
ACD/LogD (pH 5.5): -1.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.29
Polar Surface Area: 99 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 72.5±5.0 dyne/cm
Molar Volume: 257.4±5.0 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) = 2.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 655.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 285.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.44E-015 (Modified Grain method)
Subcooled liquid VP: 2.62E-012 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): 53.07
log Kow used: 2.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9352 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.53E-019 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.260E-017 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.19 (KowWin est)
Log Kaw used: -17.204 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.394
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7749
Biowin2 (Non-Linear Model) : 0.5106
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8573 (months )
Biowin4 (Primary Survey Model) : 3.4197 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0019
Biowin6 (MITI Non-Linear Model): 0.0021
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.7492
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): 3.49E-010 Pa (2.62E-012 mm Hg)
Log Koa (Koawin est ): 19.394
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.59E+003 
Octanol/air (Koa) model: 6.08E+006 
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 = 304.7278 E-12 cm3/molecule-sec
Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.272 Min
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 : 331.5
Log Koc: 2.521 
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 = 0.987 (BCF = 9.698)
log Kow used: 2.19 (estimated)
Volatilization from Water:
Henry LC: 1.53E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.482E+015 hours (3.117E+014 days)
Half-Life from Model Lake : 8.162E+016 hours (3.401E+015 days)
Removal In Wastewater Treatment:
Total removal: 2.46 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.37 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 7.03e-007 0.842 1000 
Water 19.3 1.44e+003 1000 
Soil 80.6 2.88e+003 1000 
Sediment 0.0985 1.3e+004 0 
Persistence Time: 2.08e+003 hr

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