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ChemSpider 2D Image | (E)-N-Diphenylmethaniminium | C13H12N

(E)-N-Diphenylmethaniminium

  • Molecular FormulaC13H12N
  • Average mass182.240 Da
  • Monoisotopic mass182.096420 Da
  • ChemSpider ID10292222

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

Date of deprecation: 11:06, Feb 21, 2014
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

(E)-N-Diphenylmethaniminium [German] [ACD/IUPAC Name]
(E)-N-Diphenylmethaniminium [ACD/IUPAC Name]
(E)-N-Diphénylméthaniminium [French] [ACD/IUPAC Name]
Benzenaminium, N-[(1E)-phenylmethylene]- [ACD/Index Name]

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

Density:
Boiling Point: 300.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 51.8±0.0 kJ/mol
Flash Point: 127.2±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 81.45
ACD/KOC (pH 5.5): 810.54
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 81.88
ACD/KOC (pH 7.4): 814.80
Polar Surface Area: 14 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.20
    Log Kow (Exper. database match) =  2.82
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000619  (Modified Grain method)
    MP  (exp database):  54 deg C
    BP  (exp database):  310 deg C
    Subcooled liquid VP: 0.00115 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):  212.1
       log Kow used: 2.82 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.357 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.84E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.960E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (exp database)
  Log Kaw used:  -2.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9174
   Biowin2 (Non-Linear Model)     :   0.9826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8427  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5960  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2454
   Biowin6 (MITI Non-Linear Model):   0.2240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3512
 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):  0.153 Pa (0.00115 mm Hg)
  Log Koa (Koawin est  ): 5.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-005 
       Octanol/air (Koa) model:  4.03E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000706 
       Mackay model           :  0.00156 
       Octanol/air (Koa) model:  3.22E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7049 E-12 cm3/molecule-sec
      Half-Life =     1.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.083E+004
      Log Koc:  4.319 

 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 = 1.471 (BCF = 29.61)
       log Kow used: 2.82 (expkow database)

 Volatilization from Water:
    Henry LC:  9.84E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.384  hours
    Half-Life from Model Lake :      215.3  hours   (8.969 days)

 Removal In Wastewater Treatment:
    Total removal:               8.97  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.18  percent
    Total to Air:                4.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.94            29.5         1000       
   Water     22.6            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.272           3.24e+003    0          
     Persistence Time: 423 hr

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