ChemSpider 2D Image | 1-Cyclohexyl-2-(4-methoxy-2,5-dimethylbenzyl)octahydropyrrolo[1,2-a]pyrazine | C23H36N2O

1-Cyclohexyl-2-(4-methoxy-2,5-dimethylbenzyl)octahydropyrrolo[1,2-a]pyrazine

  • Molecular FormulaC23H36N2O
  • Average mass356.545 Da
  • Monoisotopic mass356.282776 Da
  • ChemSpider ID2143012

More details:

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

1-Cyclohexyl-2-(4-methoxy-2,5-dimethylbenzyl)octahydropyrrolo[1,2-a]pyrazin [German] [ACD/IUPAC Name]
1-Cyclohexyl-2-(4-methoxy-2,5-dimethylbenzyl)octahydropyrrolo[1,2-a]pyrazine [ACD/IUPAC Name]
1-Cyclohexyl-2-(4-méthoxy-2,5-diméthylbenzyl)octahydropyrrolo[1,2-a]pyrazine [French] [ACD/IUPAC Name]
Pyrrolo[1,2-a]pyrazine, 1-cyclohexyloctahydro-2-[(4-methoxy-2,5-dimethylphenyl)methyl]- [ACD/Index Name]
1-CYCLOHEXYL-2-[(4-METHOXY-2,5-DIMETHYLPHENYL)METHYL]-3,4,6,7,8,8A-HEXAHYDRO-1H-PYRROLO[1,2-A]PYRAZINE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 473.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 128.7±24.5 °C
Index of Refraction: 1.571
Molar Refractivity: 108.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 7.91
ACD/KOC (pH 5.5): 28.19
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 385.37
ACD/KOC (pH 7.4): 1373.59
Polar Surface Area: 16 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 331.0±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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-008  (Modified Grain method)
    Subcooled liquid VP: 1.14E-006 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):  0.4413
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0311 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.945E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -8.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4085
   Biowin2 (Non-Linear Model)     :   0.0432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6938  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6974  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0444
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2387
 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):  0.000152 Pa (1.14E-006 mm Hg)
  Log Koa (Koawin est  ): 14.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0197 
       Octanol/air (Koa) model:  50.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.416 
       Mackay model           :  0.612 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 251.0844 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.511 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.514 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.363E+005
      Log Koc:  5.971 

 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 = 3.912 (BCF = 8174)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.531E+006  hours   (3.971E+005 days)
    Half-Life from Model Lake :  1.04E+008  hours   (4.332E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  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       0.000228        1.02         1000       
   Water     1.23            4.32e+003    1000       
   Soil      60.3            8.64e+003    1000       
   Sediment  38.5            3.89e+004    0          
     Persistence Time: 1.27e+004 hr

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