ChemSpider 2D Image | MFCD00031413 | C8H12N2

MFCD00031413

  • Molecular FormulaC8H12N2
  • Average mass136.194 Da
  • Monoisotopic mass136.100052 Da
  • ChemSpider ID62722

More details:

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

1-Ethyl-1-phenylhydrazin [German] [ACD/IUPAC Name]
1-Ethyl-1-phenylhydrazine [ACD/IUPAC Name]
1-Éthyl-1-phénylhydrazine [French] [ACD/IUPAC Name]
644-21-3 [RN]
Hydrazine, 1-ethyl-1-phenyl- [ACD/Index Name]
MFCD00031413
[644-21-3] [RN]
1-Phenyl-1-ethylhydrazine
3-15-00-00074 [Beilstein]
Aethylphenylhydrazin
More...

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

BRN 2689935 [DBID]
CCRIS 4560 [DBID]
ZINC01845872 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 237.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 99.4±6.7 °C
Index of Refraction: 1.588
Molar Refractivity: 44.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 5.56
ACD/KOC (pH 5.5): 98.84
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.52
ACD/KOC (pH 7.4): 187.01
Polar Surface Area: 29 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 131.1±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0442  (Modified Grain method)
    BP  (exp database):  237 deg C
    Subcooled liquid VP: 0.0517 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5215
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5182e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.519E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -5.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8108
   Biowin2 (Non-Linear Model)     :   0.9465
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9202  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6561  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0249
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5235
 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):  6.89 Pa (0.0517 mm Hg)
  Log Koa (Koawin est  ): 6.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.35E-007 
       Octanol/air (Koa) model:  7.48E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.57E-005 
       Mackay model           :  3.48E-005 
       Octanol/air (Koa) model:  5.99E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.2700 E-12 cm3/molecule-sec
      Half-Life =     0.503 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.034 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.53E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198.2
      Log Koc:  2.297 

 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 = 0.401 (BCF = 2.519)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3165  hours   (131.9 days)
    Half-Life from Model Lake : 3.462E+004  hours   (1443 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.05            12.1         1000       
   Water     37.1            360          1000       
   Soil      61.7            720          1000       
   Sediment  0.0852          3.24e+003    0          
     Persistence Time: 418 hr

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