(Nitroperoxy)methane CH3NO4 structure

Flashcard maker : Alicia Bennett

CH3NO4 structure
Molecular Formula CH3NO4
Average mass 93.039 Da
Density 1.3±0.1 g/cm3
Boiling Point 81.1±23.0 °C at 760 mmHg
Flash Point 37.4±24.6 °C
Molar Refractivity 16.2±0.3 cm3
Polarizability 6.4±0.5 10-24cm3
Surface Tension 33.6±3.0 dyne/cm
Molar Volume 70.5±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.3±0.1 g/cm3
Boiling Point: 81.1±23.0 °C at 760 mmHg
Vapour Pressure: 92.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.8±3.0 kJ/mol
Flash Point: 37.4±24.6 °C
Index of Refraction: 1.376
Molar Refractivity: 16.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.78
ACD/KOC (pH 5.5): 90.20
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.78
ACD/KOC (pH 7.4): 90.20
Polar Surface Area: 64 Å2
Polarizability: 6.4±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 70.5±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) = -0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 88.20 (Adapted Stein & Brown method)
 Melting Pt (deg C): -70.34 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 61.9 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.27e+005
 log Kow used: -0.50 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7.7014e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.78E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.317E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.50 (KowWin est)
 Log Kaw used: -1.627 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.127
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7033
 Biowin2 (Non-Linear Model) : 0.8439
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9936 (weeks )
 Biowin4 (Primary Survey Model) : 3.7135 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4358
 Biowin6 (MITI Non-Linear Model): 0.4648
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7565
 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): 7.92E+003 Pa (59.4 mm Hg)
 Log Koa (Koawin est ): 1.127
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.79E-010 
 Octanol/air (Koa) model: 3.29E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.37E-008 
 Mackay model : 3.03E-008 
 Octanol/air (Koa) model: 2.63E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.8296 E-12 cm3/molecule-sec
 Half-Life = 12.893 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.2E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 23.74
 Log Koc: 1.376 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.50 (estimated)

 Volatilization from Water:
 Henry LC: 0.000578 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.961 hours
 Half-Life from Model Lake : 102.3 hours (4.262 days)

 Removal In Wastewater Treatment:
 Total removal: 21.63 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 1.45 percent
 Total to Air: 20.10 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 34.5 309 1000 
 Water 45.4 360 1000 
 Soil 20 720 1000 
 Sediment 0.0833 3.24e+003 0 
 Persistence Time: 174 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = -0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 88.20 (Adapted Stein & Brown method)
 Melting Pt (deg C): -70.34 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 61.9 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.27e+005
 log Kow used: -0.50 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7.7014e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.78E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.317E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.50 (KowWin est)
 Log Kaw used: -1.627 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.127
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7033
 Biowin2 (Non-Linear Model) : 0.8439
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9936 (weeks )
 Biowin4 (Primary Survey Model) : 3.7135 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4358
 Biowin6 (MITI Non-Linear Model): 0.4648
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7565
 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): 7.92E+003 Pa (59.4 mm Hg)
 Log Koa (Koawin est ): 1.127
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.79E-010 
 Octanol/air (Koa) model: 3.29E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.37E-008 
 Mackay model : 3.03E-008 
 Octanol/air (Koa) model: 2.63E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.8296 E-12 cm3/molecule-sec
 Half-Life = 12.893 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.2E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 23.74
 Log Koc: 1.376 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.50 (estimated)

 Volatilization from Water:
 Henry LC: 0.000578 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.961 hours
 Half-Life from Model Lake : 102.3 hours (4.262 days)

 Removal In Wastewater Treatment:
 Total removal: 21.63 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 1.45 percent
 Total to Air: 20.10 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 34.5 309 1000 
 Water 45.4 360 1000 
 Soil 20 720 1000 
 Sediment 0.0833 3.24e+003 0 
 Persistence Time: 174 hr




 

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