ChemSpider 2D Image | (2E)-N-Benzyl-2-benzylidene-3-(1-cyclohexen-1-yl)-1-phenyl-3-buten-1-amine | C30H31N

(2E)-N-Benzyl-2-benzylidene-3-(1-cyclohexen-1-yl)-1-phenyl-3-buten-1-amine

  • Molecular FormulaC30H31N
  • Average mass405.574 Da
  • Monoisotopic mass405.245636 Da
  • ChemSpider ID9168365

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-Benzyl-2-benzyliden-3-(1-cyclohexen-1-yl)-1-phenyl-3-buten-1-amin [German] [ACD/IUPAC Name]
(2E)-N-Benzyl-2-benzylidene-3-(1-cyclohexen-1-yl)-1-phenyl-3-buten-1-amine [ACD/IUPAC Name]
(2E)-N-Benzyl-2-benzylidène-3-(1-cyclohexén-1-yl)-1-phényl-3-butén-1-amine [French] [ACD/IUPAC Name]
Benzenemethanamine, α-[(1E)-2-(1-cyclohexen-1-yl)-1-(phenylmethylene)-2-propen-1-yl]-N-(phenylmethyl)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 583.0±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 269.6±16.4 °C
Index of Refraction: 1.627
Molar Refractivity: 133.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 8.16
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 809.74
ACD/KOC (pH 5.5): 899.87
ACD/LogD (pH 7.4): 6.58
ACD/BCF (pH 7.4): 41217.74
ACD/KOC (pH 7.4): 45805.56
Polar Surface Area: 12 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 375.9±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) =  9.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-010  (Modified Grain method)
    Subcooled liquid VP: 1.2E-008 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):  0.0003435
       log Kow used: 9.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00044098 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.548E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.28  (KowWin est)
  Log Kaw used:  -6.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0926
   Biowin2 (Non-Linear Model)     :   0.9772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3933  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3205  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2997
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5119
 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):  1.6E-006 Pa (1.2E-008 mm Hg)
  Log Koa (Koawin est  ): 15.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87 
       Octanol/air (Koa) model:  590 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 317.2961 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.271 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    47.872498 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.472 Min
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.276E+008
      Log Koc:  8.515 

 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 = 1.689 (BCF = 48.87)
       log Kow used: 9.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.078E+004  hours   (2533 days)
    Half-Life from Model Lake : 6.632E+005  hours   (2.763E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0051          0.336        1000       
   Water     1.9             900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

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