ChemSpider 2D Image | (3aR,6aS)-5-[(4E)-4-Octen-4-yl]-N,4-diphenyl-2,3,6,6a-tetrahydro-3a(1H)-pentalenamine | C28H35N

(3aR,6aS)-5-[(4E)-4-Octen-4-yl]-N,4-diphenyl-2,3,6,6a-tetrahydro-3a(1H)-pentalenamine

  • Molecular FormulaC28H35N
  • Average mass385.584 Da
  • Monoisotopic mass385.276947 Da
  • ChemSpider ID9924186

  • 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

(3aR,6aS)-5-[(4E)-4-Octen-4-yl]-N,4-diphenyl-2,3,6,6a-tetrahydro-3a(1H)-pentalenamin [German] [ACD/IUPAC Name]
(3aR,6aS)-5-[(4E)-4-Octen-4-yl]-N,4-diphenyl-2,3,6,6a-tetrahydro-3a(1H)-pentalenamine [ACD/IUPAC Name]
(3aR,6aS)-5-[(4E)-4-Octén-4-yl]-N,4-diphényl-2,3,6,6a-tétrahydro-3a(1H)-pentalénamine [French] [ACD/IUPAC Name]
3a(1H)-Pentalenamine, 2,3,6,6a-tetrahydro-N,4-diphenyl-5-[(1E)-1-propyl-1-penten-1-yl]-, (3aR,6aS)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 532.5±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 291.4±22.5 °C
Index of Refraction: 1.605
Molar Refractivity: 125.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 9.07
ACD/LogD (pH 5.5): 8.03
ACD/BCF (pH 5.5): 741643.00
ACD/KOC (pH 5.5): 550024.69
ACD/LogD (pH 7.4): 8.04
ACD/BCF (pH 7.4): 760096.81
ACD/KOC (pH 7.4): 563710.56
Polar Surface Area: 12 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 362.7±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) =  9.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-009  (Modified Grain method)
    Subcooled liquid VP: 9.89E-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):  3.948e-005
       log Kow used: 9.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8504e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.262E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.34  (KowWin est)
  Log Kaw used:  -4.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5109
   Biowin2 (Non-Linear Model)     :   0.3418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3423  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3084  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1469
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1809
 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):  1.32E-005 Pa (9.89E-008 mm Hg)
  Log Koa (Koawin est  ): 13.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.228 
       Octanol/air (Koa) model:  5.86 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.892 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 339.3479 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.694 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  2669.354980 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.618 Min
   Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.069E+007
      Log Koc:  7.316 

 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 = 1.601 (BCF = 39.87)
       log Kow used: 9.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      515.3  hours   (21.47 days)
    Half-Life from Model Lake :       5786  hours   (241.1 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       0.000158        0.0102       1000       
   Water     1.91            900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 3.09e+003 hr

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