Nolatrexed C14H12N4OS structure

C14H12N4OS structure
Molecular Formula C14H12N4OS
Average mass 284.336 Da
Density 1.5±0.1 g/cm3
Boiling Point 493.6±55.0 °C at 760 mmHg
Flash Point 252.3±31.5 °C
Molar Refractivity 79.0±0.5 cm3
Polarizability 31.3±0.5 10-24cm3
Surface Tension 61.7±7.0 dyne/cm
Molar Volume 194.3±7.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 493.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.3±31.5 °C
Index of Refraction: 1.748
Molar Refractivity: 79.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.55
ACD/KOC (pH 5.5): 278.60
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.22
ACD/KOC (pH 7.4): 288.74
Polar Surface Area: 106 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 61.7±7.0 dyne/cm
Molar Volume: 194.3±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) = 1.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 552.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 236.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.67E-012 (Modified Grain method)
Subcooled liquid VP: 1.29E-009 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): 420.5
log Kow used: 1.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.1364e+005 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.16E-019 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.935E-015 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.82 (KowWin est)
Log Kaw used: -16.889 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.709
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2785
Biowin2 (Non-Linear Model) : 0.0180
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1469 (months )
Biowin4 (Primary Survey Model) : 3.2419 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2342
Biowin6 (MITI Non-Linear Model): 0.0018
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2550
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): 1.72E-007 Pa (1.29E-009 mm Hg)
Log Koa (Koawin est ): 18.709
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 17.4 
Octanol/air (Koa) model: 1.26E+006 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998 
Mackay model : 0.999 
Octanol/air (Koa) model: 1 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 221.1360 E-12 cm3/molecule-sec
Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.580 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 5.345E+004
Log Koc: 4.728 
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 = 0.703 (BCF = 5.047)
log Kow used: 1.82 (estimated)
Volatilization from Water:
Henry LC: 3.16E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.124E+015 hours (1.302E+014 days)
Half-Life from Model Lake : 3.408E+016 hours (1.42E+015 days)
Removal In Wastewater Treatment:
Total removal: 2.11 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.02 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 2.7e-009 1.16 1000 
Water 27.2 1.44e+003 1000 
Soil 72.7 2.88e+003 1000 
Sediment 0.0887 1.3e+004 0 
Persistence Time: 1.73e+003 hr

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