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Search term: MF = 'C_{27}H_{32}N_{2}'
ChemSpider 2D Image | 3-Benzyl-8-cyclohexyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole | C27H32N2

3-Benzyl-8-cyclohexyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole

  • Molecular FormulaC27H32N2
  • Average mass384.556 Da
  • Monoisotopic mass384.256561 Da
  • ChemSpider ID3063230

More details:

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

1H-Pyrazino[3,2,1-jk]carbazole, 8-cyclohexyl-2,3,3a,4,5,6-hexahydro-3-(phenylmethyl)- [ACD/Index Name]
3-Benzyl-8-cyclohexyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazol [German] [ACD/IUPAC Name]
3-Benzyl-8-cyclohexyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole [ACD/IUPAC Name]
3-Benzyl-8-cyclohexyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole [French] [ACD/IUPAC Name]
950346-18-6 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 560.5±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 292.8±26.8 °C
    Index of Refraction: 1.677
    Molar Refractivity: 119.6±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 7.06
    ACD/LogD (pH 5.5): 3.98
    ACD/BCF (pH 5.5): 157.27
    ACD/KOC (pH 5.5): 252.87
    ACD/LogD (pH 7.4): 5.68
    ACD/BCF (pH 7.4): 7923.64
    ACD/KOC (pH 7.4): 12739.60
    Polar Surface Area: 8 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 48.1±7.0 dyne/cm
    Molar Volume: 317.5±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) =  7.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-010  (Modified Grain method)
    Subcooled liquid VP: 4.84E-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):  0.01365
       log Kow used: 7.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03936 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.057E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.56  (KowWin est)
  Log Kaw used:  -7.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3367
   Biowin2 (Non-Linear Model)     :   0.0108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7869  (months      )
   Biowin4 (Primary Survey Model) :   2.6533  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3916
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1083
 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):  6.45E-006 Pa (4.84E-008 mm Hg)
  Log Koa (Koawin est  ): 14.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.465 
       Octanol/air (Koa) model:  106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.1137 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.959E+006
      Log Koc:  6.695 

 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 = 4.046 (BCF = 1.112e+004)
       log Kow used: 7.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.574E+005  hours   (2.322E+004 days)
    Half-Life from Model Lake :  6.08E+006  hours   (2.534E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.00245         0.246        1000       
   Water     1.44            1.44e+003    1000       
   Soil      30.3            2.88e+003    1000       
   Sediment  68.3            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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