KMUP-1 C19H23ClN6O2 structure

C19H23ClN6O2 structure
Molecular Formula C19H23ClN6O2
Average mass 402.878 Da
Density 1.4±0.1 g/cm3
Boiling Point 623.8±65.0 °C at 760 mmHg
Flash Point 331.1±34.3 °C
Molar Refractivity 108.7±0.5 cm3
Polarizability 43.1±0.5 10-24cm3
Surface Tension 57.3±7.0 dyne/cm
Molar Volume 285.1±7.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 623.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 331.1±34.3 °C
Index of Refraction: 1.688
Molar Refractivity: 108.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 6.01
ACD/KOC (pH 5.5): 71.74
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.12
ACD/KOC (pH 7.4): 478.64
Polar Surface Area: 65 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 57.3±7.0 dyne/cm
Molar Volume: 285.1±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) = 2.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 627.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 272.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.7E-014 (Modified Grain method)
Subcooled liquid VP: 1.41E-011 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): 37.73
log Kow used: 2.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 67.048 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.19E-017 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.794E-016 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.21 (KowWin est)
Log Kaw used: -15.313 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.523
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0372
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5926 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5251 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4303
Biowin6 (MITI Non-Linear Model): 0.0002
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.7803
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): 1.88E-009 Pa (1.41E-011 mm Hg)
Log Koa (Koawin est ): 17.523
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.6E+003 
Octanol/air (Koa) model: 8.18E+004 
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 = 182.6412 E-12 cm3/molecule-sec
Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.703 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 : 1126
Log Koc: 3.052 
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 = 1.005 (BCF = 10.13)
log Kow used: 2.21 (estimated)
Volatilization from Water:
Henry LC: 1.19E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.876E+013 hours (4.115E+012 days)
Half-Life from Model Lake : 1.077E+015 hours (4.489E+013 days)
Removal In Wastewater Treatment:
Total removal: 2.49 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.39 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 5.35e-006 1.41 1000 
Water 18 4.32e+003 1000 
Soil 81.9 8.64e+003 1000 
Sediment 0.0976 3.89e+004 0 
Persistence Time: 3.64e+003 hr

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