N-Nitrosomethanamine CH4N2O structure

CH4N2O structure
Molecular Formula CH4N2O
Average mass 60.055 Da
Density 1.1±0.1 g/cm3
Boiling Point 23.6±23.0 °C at 760 mmHg
Flash Point -31.9±22.6 °C
Molar Refractivity 13.9±0.5 cm3
Polarizability 5.5±0.5 10-24cm3
Surface Tension 35.8±7.0 dyne/cm
Molar Volume 53.4±7.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 23.6±23.0 °C at 760 mmHg
Vapour Pressure: 800.2±0.0 mmHg at 25°C
Enthalpy of Vaporization: 27.0±3.0 kJ/mol
Flash Point: -31.9±22.6 °C
Index of Refraction: 1.434
Molar Refractivity: 13.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.12
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.98
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.98
Polar Surface Area: 41 Å2
Polarizability: 5.5±0.5 10-24cm3
Surface Tension: 35.8±7.0 dyne/cm
Molar Volume: 53.4±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) = -0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 25.96 (Adapted Stein & Brown method)
 Melting Pt (deg C): -53.30 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 734 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 7.296e+005
 log Kow used: -0.85 (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:
 Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.37E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.950E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.85 (KowWin est)
 Log Kaw used: -4.417 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.567
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1945
 Biowin2 (Non-Linear Model) : 0.2492
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6813 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7796 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3294
 Biowin6 (MITI Non-Linear Model): 0.0000
 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): 9.79E+004 Pa (734 mm Hg)
 Log Koa (Koawin est ): 3.567
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.07E-011 
 Octanol/air (Koa) model: 9.06E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.11E-009 
 Mackay model : 2.45E-009 
 Octanol/air (Koa) model: 7.25E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 64.2648 E-12 cm3/molecule-sec
 Half-Life = 0.166 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.997 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.78E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 32.9
 Log Koc: 1.517 

 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: -0.85 (estimated)

 Volatilization from Water:
 Henry LC: 9.37E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 485 hours (20.21 days)
 Half-Life from Model Lake : 5356 hours (223.2 days)

 Removal In Wastewater Treatment:
 Total removal: 1.90 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 percent
 Total to Air: 0.05 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.368 3.99 1000 
 Water 55 900 1000 
 Soil 44.5 1.8e+003 1000 
 Sediment 0.106 8.1e+003 0 
 Persistence Time: 549 hr




 

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