Alphenal C13H12N2O3 structure

C13H12N2O3 structure
Molecular Formula C13H12N2O3
Average mass 244.246 Da
Density 1.2±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 63.6±0.3 cm3
Polarizability 25.2±0.5 10-24cm3
Surface Tension 43.1±3.0 dyne/cm
Molar Volume 199.8±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.549
Molar Refractivity: 63.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.60
ACD/KOC (pH 5.5): 175.14
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 5.43
ACD/KOC (pH 7.4): 99.16
Polar Surface Area: 75 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 199.8±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) = 1.68
 Log Kow (Exper. database match) = 1.69
 Exper. Ref: Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 579.53 (Adapted Stein & Brown method)
 Melting Pt (deg C): 249.75 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.14E-011 (Modified Grain method)
 MP (exp database): 156.5 deg C
 Subcooled liquid VP: 2.52E-010 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): 917.1
 log Kow used: 1.69 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1720 mg/L (25 deg C)
 Exper. Ref: MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 232.29 mg/L
 Wat Sol (Exper. database match) = 1720.00
 Exper. Ref: MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.63E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.995E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.69 (exp database)
 Log Kaw used: -12.176 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.866
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5754
 Biowin2 (Non-Linear Model) : 0.4052
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4693 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3468 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1622
 Biowin6 (MITI Non-Linear Model): 0.0469
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0483
 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): 3.36E-008 Pa (2.52E-010 mm Hg)
 Log Koa (Koawin est ): 13.866
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 89.3 
 Octanol/air (Koa) model: 18 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 36.2384 E-12 cm3/molecule-sec
 Half-Life = 0.295 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.542 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
 Half-Life = 0.955 Days (at 7E11 mol/cm3)
 Half-Life = 22.920 Hrs
 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 : 452.9
 Log Koc: 2.656 

 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 = 0.601 (BCF = 3.993)
 log Kow used: 1.69 (expkow database)

 Volatilization from Water:
 Henry LC: 1.63E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.614E+010 hours (2.339E+009 days)
 Half-Life from Model Lake : 6.124E+011 hours (2.552E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 2.04 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.95 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 8.3e-005 5.41 1000 
 Water 29.1 900 1000 
 Soil 70.8 1.8e+003 1000 
 Sediment 0.0833 8.1e+003 0 
 Persistence Time: 1.27e+003 hr




 

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