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ChemSpider 2D Image | BENZALANILINE | C13H11N

BENZALANILINE

  • Molecular FormulaC13H11N
  • Average mass181.233 Da
  • Monoisotopic mass181.089142 Da
  • ChemSpider ID10400

  • Double-bond stereo - Double-bond stereo

More details:

Featured data source
The Merck Index Online

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

(E)-N,1-Diphenylmethanimin [German] [ACD/IUPAC Name]
(E)-N,1-Diphenylmethanimine [ACD/IUPAC Name]
(E)-N,1-Diphénylméthanimine [French] [ACD/IUPAC Name]
(E)-N-Benzylideneaniline
1750-36-3 [RN]
208-694-9 [EINECS]
538-51-2 [RN]
Aniline, N-benzylidene-
BENZALANILINE
Benzaldehyde anil
More...

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

09N8O50V91 [DBID]
272795_ALDRICH [DBID]
AI3-01538 [DBID]
Maybridge4_003619 [DBID]
NSC 736 [DBID]
NSC736 [DBID]
UNII:09N8O50V91 [DBID]
UNII-09N8O50V91 [DBID]
ZINC01045052 [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: 300.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.8±3.0 kJ/mol
Flash Point: 127.2±20.1 °C
Index of Refraction: 1.550
Molar Refractivity: 60.4±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 164.80
ACD/KOC (pH 5.5): 1342.31
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 165.66
ACD/KOC (pH 7.4): 1349.35
Polar Surface Area: 12 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 36.7±7.0 dyne/cm
Molar Volume: 189.5±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) =  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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