ChemSpider 2D Image | 4-[(1R,3aS,4R,8aS,8bR)-1-Isopropyl-2-(4-methoxybenzyl)-3-oxodecahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide | C27H34N4O2

4-[(1R,3aS,4R,8aS,8bR)-1-Isopropyl-2-(4-methoxybenzyl)-3-oxodecahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide

  • Molecular FormulaC27H34N4O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5290471

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

4-[(1R,3aS,4R,8aS,8bR)-1-Isopropyl-2-(4-methoxybenzyl)-3-oxodecahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide [ACD/IUPAC Name]
4-[(1R,3aS,4R,8aS,8bR)-1-Isopropyl-2-(4-méthoxybenzyl)-3-oxodécahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzènecarboximidamide [French] [ACD/IUPAC Name]
4-[(1R,3aS,4R,8aS,8bR)-1-Isopropyl-2-(4-methoxybenzyl)-3-oxodecahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzolcarboximidamid [German] [ACD/IUPAC Name]
Benzenecarboximidamide, 4-[(1R,3aS,4R,8aS,8bR)-decahydro-2-[(4-methoxyphenyl)methyl]-1-(1-methylethyl)-3-oxopyrrolo[3,4-a]pyrrolizin-4-yl]- [ACD/Index Name]

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

348 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-013  (Modified Grain method)
    Subcooled liquid VP: 6.62E-011 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):  2.42
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5343 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.322E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -18.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6717
   Biowin2 (Non-Linear Model)     :   0.3506
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8451  (months      )
   Biowin4 (Primary Survey Model) :   3.1980  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3196
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9731
 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):  8.83E-009 Pa (6.62E-011 mm Hg)
  Log Koa (Koawin est  ): 21.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  340 
       Octanol/air (Koa) model:  5.35E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.2794 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.806 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.563E+006
      Log Koc:  6.879 

 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 = 1.834 (BCF = 68.31)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.65E+016  hours   (2.354E+015 days)
    Half-Life from Model Lake : 6.163E+017  hours   (2.568E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       2.57e-009       1.61         1000       
   Water     9.66            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.491           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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