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ChemSpider 2D Image | (E)-N-Benzyl-1-phenylmethanimine | C14H13N

(E)-N-Benzyl-1-phenylmethanimine

  • Molecular FormulaC14H13N
  • Average mass195.260 Da
  • Monoisotopic mass195.104797 Da
  • ChemSpider ID86510
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-N-Benzyl-1-phenylmethanimin [German] [ACD/IUPAC Name]
(E)-N-Benzyl-1-phenylmethanimine [ACD/IUPAC Name]
(E)-N-Benzyl-1-phénylméthanimine [French] [ACD/IUPAC Name]
1-Phenyl-N-[(E)-phenylmethylene]methanamine
Benzenemethanamine, N- (phenylmethylene)-
Benzenemethanamine, N-(phenylmethylene)- [ACD/Index Name]
Benzenemethanamine, N-[(1E)-phenylmethylene]- [ACD/Index Name]
n-(phenylmethylene)benzenemethanamine
(1E)-1,3-diphenyl-2-azaprop-1-ene
(E)-N-Benzylidene-1-phenylmethanamine
More...

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

231304_SIAL [DBID]
NSC 38821 [DBID]
NSC38821 [DBID]
ZINC01233092 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1782 (estimated with error: 83) NIST Spectra mainlib_237999, replib_39030, replib_161590
      1817 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 280 C; CAS no: 780256; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb A AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Osek, J.; Ciszkowski, K.; Krawczyk, W.; Ostrowski, M., Retention Indices of Dimethylbenzamidines and Benzylideneamines on a Non-Polar Column, J. Chromatogr., 330, 1985, 79-85.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 306.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 134.4±22.9 °C
Index of Refraction: 1.545
Molar Refractivity: 65.0±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 203.46
ACD/KOC (pH 5.5): 1509.00
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 230.00
ACD/KOC (pH 7.4): 1705.79
Polar Surface Area: 12 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 36.4±7.0 dyne/cm
Molar Volume: 205.6±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00112  (Modified Grain method)
    Subcooled liquid VP: 0.00137 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):  56.78
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0858 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.068E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -2.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9108
   Biowin2 (Non-Linear Model)     :   0.9788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8117  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1480
   Biowin6 (MITI Non-Linear Model):   0.1453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3439
 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):  0.183 Pa (0.00137 mm Hg)
  Log Koa (Koawin est  ): 6.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E-005 
       Octanol/air (Koa) model:  4.89E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000593 
       Mackay model           :  0.00131 
       Octanol/air (Koa) model:  3.91E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3450 E-12 cm3/molecule-sec
      Half-Life =     0.866 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.397 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.841E+004
      Log Koc:  4.584 

 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 = 1.925 (BCF = 84.05)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      27.32  hours   (1.138 days)
    Half-Life from Model Lake :      415.2  hours   (17.3 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.88  percent
    Total to Air:                1.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.82            20.8         1000       
   Water     23              360          1000       
   Soil      74.3            720          1000       
   Sediment  0.852           3.24e+003    0          
     Persistence Time: 459 hr




                    

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