Carbamoyloxonium CH4NO2 structure

Flashcard maker : Rosa Sloan

Molecular Formula CH4NO2
Average mass 62.047 Da
Density
Boiling Point
Flash Point
Molar Refractivity
Polarizability
Surface Tension
Molar Volume
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 43 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = -2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): -14.90 (Adapted Stein & Brown method)
 Melting Pt (deg C): -103.07 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.05E+003 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -2.51 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : Incomplete
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.205E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7180
 Biowin2 (Non-Linear Model) : 0.8936
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0621 (weeks )
 Biowin4 (Primary Survey Model) : 3.7582 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5275
 Biowin6 (MITI Non-Linear Model): 0.6758
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 3.91E+005 Pa (2.93E+003 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.68E-012 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.77E-010 
 Mackay model : 6.14E-010 
 Octanol/air (Koa) model: not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.7000 E-12 cm3/molecule-sec
 Half-Life = 3.961 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 47.538 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.46E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.309
 Log Koc: 0.520 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: -2.51 (estimated)

 Volatilization from Water:
 Henry LC: 6.2E-005 atm-m3/mole (calculated from VP/WS)
 Half-Life from Model River: 8.236 hours
 Half-Life from Model Lake : 155.9 hours (6.496 days)

 Removal In Wastewater Treatment:
 Total removal: 12.22 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 1.59 percent
 Total to Air: 10.54 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 19.6 95.1 1000 
 Water 48.2 360 1000 
 Soil 32.1 720 1000 
 Sediment 0.0881 3.24e+003 0 
 Persistence Time: 196 hr




 

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