ChemSpider 2D Image | 2-Phenyl(2,2-~2~H_2_)ethyl nitrite | C8H7D2NO2

2-Phenyl(2,2-2H2)ethyl nitrite

  • Molecular FormulaC8H7D2NO2
  • Average mass153.175 Da
  • Monoisotopic mass153.075882 Da
  • ChemSpider ID127249

  • Non-standard isotope - Non-standard isotope

More details:

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

2-Phenyl(2,2-2H2)ethyl nitrite [ACD/IUPAC Name]
2-Phenyl(2,2-2H2)ethylnitrit [German] [ACD/IUPAC Name]
Nitrite de 2-phényl(2,2-2H2)éthyle [French] [ACD/IUPAC Name]
Nitrous acid, 2-phenylethyl-2,2-d2 ester [ACD/Index Name]
67428-03-9 [RN]
Nitrous acid 2-phenylethyl-2,2-d2 ester
Nitrous acid, 2-phenylethyl-2,2-d2 ester

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

Density: 1.1±0.1 g/cm3
Boiling Point: 205.5±19.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.4±3.0 kJ/mol
Flash Point: 83.5±15.9 °C
Index of Refraction: 1.509
Molar Refractivity: 42.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.26
ACD/KOC (pH 5.5): 418.36
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.26
ACD/KOC (pH 7.4): 418.36
Polar Surface Area: 39 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 39.1±7.0 dyne/cm
Molar Volume: 141.2±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.38  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  175.5
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.655 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.02E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.307E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -3.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8583
   Biowin2 (Non-Linear Model)     :   0.9623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8123  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2972
   Biowin6 (MITI Non-Linear Model):   0.2824
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4813
 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):  46.3 Pa (0.347 mm Hg)
  Log Koa (Koawin est  ): 6.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48E-008 
       Octanol/air (Koa) model:  1.03E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.34E-006 
       Mackay model           :  5.19E-006 
       Octanol/air (Koa) model:  8.22E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3307 E-12 cm3/molecule-sec
      Half-Life =     1.690 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.275 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.76E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3249
      Log Koc:  3.512 

 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 = 1.672 (BCF = 46.99)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  7.02E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      103.8  hours   (4.325 days)
    Half-Life from Model Lake :       1235  hours   (51.48 days)

 Removal In Wastewater Treatment:
    Total removal:               6.79  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.29  percent
    Total to Air:                0.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.61            40.6         1000       
   Water     24.5            360          1000       
   Soil      72.4            720          1000       
   Sediment  0.477           3.24e+003    0          
     Persistence Time: 471 hr

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