PHA-767491 C12H11N3O structure

C12H11N3O structure
Molecular Formula C12H11N3O
Average mass 213.235 Da
Density 1.3±0.1 g/cm3
Boiling Point 620.6±55.0 °C at 760 mmHg
Flash Point 329.1±31.5 °C
Molar Refractivity 59.0±0.3 cm3
Polarizability 23.4±0.5 10-24cm3
Surface Tension 56.9±3.0 dyne/cm
Molar Volume 165.6±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 620.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 329.1±31.5 °C
Index of Refraction: 1.631
Molar Refractivity: 59.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.05
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.68
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 2.19
ACD/KOC (pH 7.4): 57.35
Polar Surface Area: 58 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 165.6±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) = 1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 447.46 (Adapted Stein & Brown method)
 Melting Pt (deg C): 188.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.12E-008 (Modified Grain method)
 Subcooled liquid VP: 5.68E-007 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): 4294
 log Kow used: 1.10 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 74198 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.00E-016 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.318E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.10 (KowWin est)
 Log Kaw used: -13.786 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.886
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7563
 Biowin2 (Non-Linear Model) : 0.8335
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3847 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6582 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1760
 Biowin6 (MITI Non-Linear Model): 0.0764
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1903
 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): 7.57E-005 Pa (5.68E-007 mm Hg)
 Log Koa (Koawin est ): 14.886
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0396 
 Octanol/air (Koa) model: 189 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.589 
 Mackay model : 0.76 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 110.1342 E-12 cm3/molecule-sec
 Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.165 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.674 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2949
 Log Koc: 3.470 

 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 = 0.147 (BCF = 1.403)
 log Kow used: 1.10 (estimated)

 Volatilization from Water:
 Henry LC: 4E-016 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.137E+012 hours (8.906E+010 days)
 Half-Life from Model Lake : 2.332E+013 hours (9.716E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 1.90 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.80 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 1.5e-008 2.33 1000 
 Water 39.4 900 1000 
 Soil 60.5 1.8e+003 1000 
 Sediment 0.0852 8.1e+003 0 
 Persistence Time: 1.07e+003 hr




 

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