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ChemSpider 2D Image | MFCD01113094 | C14H14N2

MFCD01113094

  • Molecular FormulaC14H14N2
  • Average mass210.274 Da
  • Monoisotopic mass210.115692 Da
  • ChemSpider ID7851393

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-phenylethanone phenylhydrazone
(2E)-1-Phenyl-2-(1-phenylethyliden)hydrazin [German] [ACD/IUPAC Name]
(2E)-1-Phenyl-2-(1-phenylethylidene)hydrazine [ACD/IUPAC Name]
(2E)-1-Phényl-2-(1-phényléthylidène)hydrazine [French] [ACD/IUPAC Name]
1-PHENYLETHANONE PHENYLHYDRAZONE
Ethanone, 1-phenyl-, 2-phenylhydrazone, (1E)- [ACD/Index Name]
Ethanone, 1-phenyl-, phenylhydrazone
MFCD01113094
((1E)-2-phenyl-1-azaprop-1-enyl)phenylamine
(E)-1-PHENYL-2-(1-PHENYLETHYLIDENE)HYDRAZINE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 330.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.3±3.0 kJ/mol
    Flash Point: 153.5±23.2 °C
    Index of Refraction: 1.561
    Molar Refractivity: 67.9±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 178.29
    ACD/KOC (pH 5.5): 1421.45
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 178.64
    ACD/KOC (pH 7.4): 1424.20
    Polar Surface Area: 24 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 37.2±7.0 dyne/cm
    Molar Volume: 209.5±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000159  (Modified Grain method)
    Subcooled liquid VP: 0.000429 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):  7.34
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.851 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.994E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -4.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9036
   Biowin2 (Non-Linear Model)     :   0.9739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7785  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1691
   Biowin6 (MITI Non-Linear Model):   0.0892
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2386
 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):  0.0572 Pa (0.000429 mm Hg)
  Log Koa (Koawin est  ): 9.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.24E-005 
       Octanol/air (Koa) model:  0.000252 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00189 
       Mackay model           :  0.00418 
       Octanol/air (Koa) model:  0.0197 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.1210 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.724 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00303 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.061E+004
      Log Koc:  4.026 

 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 = 2.656 (BCF = 453)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1556  hours   (64.85 days)
    Half-Life from Model Lake :  1.71E+004  hours   (712.5 days)

 Removal In Wastewater Treatment:
    Total removal:              48.52  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.04  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       0.466           5.45         1000       
   Water     22.3            360          1000       
   Soil      71              720          1000       
   Sediment  6.26            3.24e+003    0          
     Persistence Time: 503 hr

    Click to predict properties on the Chemicalize site


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