ChemSpider 2D Image | 2-[3-(Benzyloxy)-4-methoxybenzyl]-1-cyclohexyloctahydropyrrolo[1,2-a]pyrazine | C28H38N2O2

2-[3-(Benzyloxy)-4-methoxybenzyl]-1-cyclohexyloctahydropyrrolo[1,2-a]pyrazine

  • Molecular FormulaC28H38N2O2
  • Average mass434.613 Da
  • Monoisotopic mass434.293335 Da
  • ChemSpider ID2143016

More details:

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

2-[3-(Benzyloxy)-4-methoxybenzyl]-1-cyclohexyloctahydropyrrolo[1,2-a]pyrazin [German] [ACD/IUPAC Name]
2-[3-(Benzyloxy)-4-methoxybenzyl]-1-cyclohexyloctahydropyrrolo[1,2-a]pyrazine [ACD/IUPAC Name]
2-[3-(Benzyloxy)-4-méthoxybenzyl]-1-cyclohexyloctahydropyrrolo[1,2-a]pyrazine [French] [ACD/IUPAC Name]
Pyrrolo[1,2-a]pyrazine, 1-cyclohexyloctahydro-2-[[4-methoxy-3-(phenylmethoxy)phenyl]methyl]- [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: 556.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 147.8±25.9 °C
Index of Refraction: 1.603
Molar Refractivity: 130.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 12.50
ACD/KOC (pH 5.5): 40.40
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 623.34
ACD/KOC (pH 7.4): 2014.30
Polar Surface Area: 25 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 50.7±5.0 dyne/cm
Molar Volume: 380.0±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) =  6.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.75E-011  (Modified Grain method)
    Subcooled liquid VP: 8.61E-009 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):  0.1026
       log Kow used: 6.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11911 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.762E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.17  (KowWin est)
  Log Kaw used:  -10.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5220
   Biowin2 (Non-Linear Model)     :   0.2120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6349  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8038  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1707
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6789
 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):  1.15E-006 Pa (8.61E-009 mm Hg)
  Log Koa (Koawin est  ): 16.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61 
       Octanol/air (Koa) model:  1.96E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.7342 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.574 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.001E+007
      Log Koc:  7.001 

 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 = 4.049 (BCF = 1.119e+004)
       log Kow used: 6.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.694E+009  hours   (1.123E+008 days)
    Half-Life from Model Lake : 2.939E+010  hours   (1.225E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.76  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.99  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       6.86e-005       1.15         1000       
   Water     1.03            4.32e+003    1000       
   Soil      58.3            8.64e+003    1000       
   Sediment  40.7            3.89e+004    0          
     Persistence Time: 1.34e+004 hr

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