ChemSpider 2D Image | 2-Nitrosoethanol | C2H5NO2

2-Nitrosoethanol

  • Molecular FormulaC2H5NO2
  • Average mass75.067 Da
  • Monoisotopic mass75.032028 Da
  • ChemSpider ID157163

More details:

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

2-Nitrosoethanol [ACD/IUPAC Name]
2-Nitrosoethanol [German] [ACD/IUPAC Name]
2-Nitrosoéthanol [French] [ACD/IUPAC Name]
Ethanol, 2-nitroso- [ACD/Index Name]
93682-11-2 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 147.4±23.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.6 mmHg at 25°C
Enthalpy of Vaporization: 44.8±6.0 kJ/mol
Flash Point: 42.9±22.6 °C
Index of Refraction: 1.436
Molar Refractivity: 16.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.22
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.20
ACD/LogD (pH 7.4): -0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.20
Polar Surface Area: 50 Å2
Polarizability: 6.5±0.5 10-24cm3
Surface Tension: 43.9±7.0 dyne/cm
Molar Volume: 63.2±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) =  -0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  98.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  21.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.538e+005
       log Kow used: -0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5558e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.251E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.33  (KowWin est)
  Log Kaw used:  -6.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8705
   Biowin2 (Non-Linear Model)     :   0.9552
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1933  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8689  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7488
   Biowin6 (MITI Non-Linear Model):   0.9022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0208
 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):  2.67E+003 Pa (20 mm Hg)
  Log Koa (Koawin est  ): 6.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-009 
       Octanol/air (Koa) model:  2.58E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-008 
       Mackay model           :  9E-008 
       Octanol/air (Koa) model:  2.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8449 E-12 cm3/molecule-sec
      Half-Life =     0.721 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.646 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.53E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.835
      Log Koc:  0.264 

 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: -0.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.654E+004  hours   (1939 days)
    Half-Life from Model Lake : 5.078E+005  hours   (2.116E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.228           17.3         1000       
   Water     39.7            360          1000       
   Soil      60              720          1000       
   Sediment  0.073           3.24e+003    0          
     Persistence Time: 539 hr

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