ChemSpider 2D Image | (2S,3E,8aR)-1-Benzyl-3-benzylidene-4-methyl-2-phenyl-1,2,3,5,6,7,8,8a-octahydroquinoline | C30H31N

(2S,3E,8aR)-1-Benzyl-3-benzylidene-4-methyl-2-phenyl-1,2,3,5,6,7,8,8a-octahydroquinoline

  • Molecular FormulaC30H31N
  • Average mass405.574 Da
  • Monoisotopic mass405.245636 Da
  • ChemSpider ID9297470

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3E,8aR)-1-Benzyl-3-benzyliden-4-methyl-2-phenyl-1,2,3,5,6,7,8,8a-octahydrochinolin [German] [ACD/IUPAC Name]
(2S,3E,8aR)-1-Benzyl-3-benzylidène-4-méthyl-2-phényl-1,2,3,5,6,7,8,8a-octahydroquinoléine [French] [ACD/IUPAC Name]
(2S,3E,8aR)-1-Benzyl-3-benzylidene-4-methyl-2-phenyl-1,2,3,5,6,7,8,8a-octahydroquinoline [ACD/IUPAC Name]
Quinoline, 1,2,3,5,6,7,8,8a-octahydro-4-methyl-2-phenyl-1-(phenylmethyl)-3-(phenylmethylene)-, (2S,3E,8aR)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 553.3±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 246.9±18.4 °C
Index of Refraction: 1.643
Molar Refractivity: 130.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.93
ACD/LogD (pH 5.5): 6.08
ACD/BCF (pH 5.5): 12048.15
ACD/KOC (pH 5.5): 12503.33
ACD/LogD (pH 7.4): 7.27
ACD/BCF (pH 7.4): 188860.52
ACD/KOC (pH 7.4): 195995.83
Polar Surface Area: 3 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 361.1±5.0 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) =  8.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.33E-011  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  0.001286
       log Kow used: 8.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0002929 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.457E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.61  (KowWin est)
  Log Kaw used:  -6.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7335
   Biowin2 (Non-Linear Model)     :   0.6044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1141  (months      )
   Biowin4 (Primary Survey Model) :   2.9892  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4235
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5836
 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):  1.36E-006 Pa (1.02E-008 mm Hg)
  Log Koa (Koawin est  ): 14.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21 
       Octanol/air (Koa) model:  105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 416.7480 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.479 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant = 17350.808594 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.095 Min
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.461E+008
      Log Koc:  8.391 

 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 = 2.609 (BCF = 406.4)
       log Kow used: 8.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.061E+004  hours   (2109 days)
    Half-Life from Model Lake : 5.523E+005  hours   (2.301E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       1.63e-005       0.00158      1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.6            2.88e+003    1000       
   Sediment  69              1.3e+004     0          
     Persistence Time: 4.67e+003 hr

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