ChemSpider 2D Image | 2-Phenylethyl nitrate | C8H9NO3

2-Phenylethyl nitrate

  • Molecular FormulaC8H9NO3
  • Average mass167.162 Da
  • Monoisotopic mass167.058243 Da
  • ChemSpider ID9129127

More details:

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

2-Phenylethyl nitrate [ACD/IUPAC Name]
2-Phenylethylnitrat [German] [ACD/IUPAC Name]
Nitrate de 2-phényléthyle [French] [ACD/IUPAC Name]
Nitric acid, 2-phenylethyl ester [ACD/Index Name]
(2-phenylethyl) nitrate
39835-32-0 [RN]
nitric acid 2-phenyl-ethyl ester
nitric acid phenethyl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 252.4±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 115.0±23.5 °C
Index of Refraction: 1.528
Molar Refractivity: 43.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 102.73
ACD/KOC (pH 5.5): 958.45
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 102.73
ACD/KOC (pH 7.4): 958.45
Polar Surface Area: 55 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 141.4±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0435  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  189.9
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.418 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.039E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -3.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8507
   Biowin2 (Non-Linear Model)     :   0.9531
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7769  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2496
   Biowin6 (MITI Non-Linear Model):   0.1987
 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):  5.57 Pa (0.0418 mm Hg)
  Log Koa (Koawin est  ): 6.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.38E-007 
       Octanol/air (Koa) model:  2.57E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.94E-005 
       Mackay model           :  4.31E-005 
       Octanol/air (Koa) model:  2.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4378 E-12 cm3/molecule-sec
      Half-Life =     1.967 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  955
      Log Koc:  2.980 

 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 = 1.576 (BCF = 37.63)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      36.86  hours   (1.536 days)
    Half-Life from Model Lake :      510.5  hours   (21.27 days)

 Removal In Wastewater Treatment:
    Total removal:               6.45  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.21  percent
    Total to Air:                1.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.09            47.2         1000       
   Water     24.2            360          1000       
   Soil      72.4            720          1000       
   Sediment  0.375           3.24e+003    0          
     Persistence Time: 461 hr

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