ChemSpider 2D Image | Nitrosoethane | C2H5NO

Nitrosoethane

  • Molecular FormulaC2H5NO
  • Average mass59.067 Da
  • Monoisotopic mass59.037113 Da
  • ChemSpider ID71455

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

925-91-7 [RN]
Ethane, nitroso- [ACD/Index Name]
Nitrosoethan [German] [ACD/IUPAC Name]
Nitrosoethane [ACD/IUPAC Name]
Nitrosoéthane [French] [ACD/IUPAC Name]
1734619 [Beilstein]
549-06-4 [RN]
Nitrosomethylmethan

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 19.8±9.0 °C at 760 mmHg
Vapour Pressure: 912.2±0.0 mmHg at 25°C
Enthalpy of Vaporization: 25.6±3.0 kJ/mol
Flash Point: -25.1±24.1 °C
Index of Refraction: 1.393
Molar Refractivity: 15.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.81
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 2.00
ACD/KOC (pH 5.5): 57.14
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 2.00
ACD/KOC (pH 7.4): 57.14
Polar Surface Area: 29 Å2
Polarizability: 6.1±0.5 10-24cm3
Surface Tension: 28.3±7.0 dyne/cm
Molar Volume: 64.8±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  2.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -80.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.465e+004
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5039.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.032E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -1.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7194
   Biowin2 (Non-Linear Model)     :   0.8975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0686  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7625  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5862
   Biowin6 (MITI Non-Linear Model):   0.7806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7825
 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):  2.25E+005 Pa (1.69E+003 mm Hg)
  Log Koa (Koawin est  ): 3.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E-011 
       Octanol/air (Koa) model:  2.78E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.81E-010 
       Mackay model           :  1.07E-009 
       Octanol/air (Koa) model:  2.22E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8535 E-12 cm3/molecule-sec
      Half-Life =     1.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.497 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.73E-010 (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 = 0.176 (BCF = 1.499)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.000298 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.294  hours
    Half-Life from Model Lake :      89.47  hours   (3.728 days)

 Removal In Wastewater Treatment:
    Total removal:              13.86  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.62  percent
    Total to Air:               12.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.7            29           1000       
   Water     48.1            360          1000       
   Soil      41.1            720          1000       
   Sediment  0.0996          3.24e+003    0          
     Persistence Time: 184 hr

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