ChemSpider 2D Image | Methyl phenylazoformate | C8H8N2O2

Methyl phenylazoformate

  • Molecular FormulaC8H8N2O2
  • Average mass164.161 Da
  • Monoisotopic mass164.058578 Da
  • ChemSpider ID2282623

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-Phényldiazènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Diazenecarboxylic acid, 2-phenyl-, methyl ester, (E)- [ACD/Index Name]
Diazenecarboxylic acid, phenyl-, methyl ester
Methyl (E)-phenyldiazenecarboxylate [ACD/IUPAC Name]
Methyl phenylazoformate
Methyl phenyldiazenecarboxylate
Methyl-(E)-phenyldiazencarboxylat [German] [ACD/IUPAC Name]
(NE)-N-[(METHOXYCARBONYL)IMINO]ANILINE
2207-96-7 [RN]
Azoester
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 228.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.5±3.0 kJ/mol
Flash Point: 98.0±17.1 °C
Index of Refraction: 1.533
Molar Refractivity: 45.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.75
ACD/KOC (pH 5.5): 432.03
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.75
ACD/KOC (pH 7.4): 432.03
Polar Surface Area: 51 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 40.2±7.0 dyne/cm
Molar Volume: 145.1±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0358  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4661
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1716.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.659E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -4.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7975
   Biowin2 (Non-Linear Model)     :   0.9225
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8584  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6158  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2653
   Biowin6 (MITI Non-Linear Model):   0.1689
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4975
 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):  4.61 Pa (0.0346 mm Hg)
  Log Koa (Koawin est  ): 6.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.5E-007 
       Octanol/air (Koa) model:  4.3E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.35E-005 
       Mackay model           :  5.2E-005 
       Octanol/air (Koa) model:  3.44E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4255 E-12 cm3/molecule-sec
      Half-Life =     7.503 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    90.041 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.78E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  493.7
      Log Koc:  2.693 

 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 = 1.000 (BCF = 10)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2453  hours   (102.2 days)
    Half-Life from Model Lake : 2.686E+004  hours   (1119 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.24            180          1000       
   Water     35.2            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.0777          3.24e+003    0          
     Persistence Time: 483 hr

Click to predict properties on the Chemicalize site


Advertisement