ChemSpider 2D Image | (1R,3R,3aS,6aR)-3-[4-(Dimethylamino)phenyl]-1-(ethoxycarbonyl)-5-ethyl-1-methyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrol-2-ium | C20H28N3O4

(1R,3R,3aS,6aR)-3-[4-(Dimethylamino)phenyl]-1-(ethoxycarbonyl)-5-ethyl-1-methyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrol-2-ium

  • Molecular FormulaC20H28N3O4
  • Average mass374.453 Da
  • Monoisotopic mass374.207428 Da
  • ChemSpider ID10051363

  • Charge - Charge

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,3R,3aS,6aR)-3-[4-(Dimethylamino)phenyl]-1-(ethoxycarbonyl)-5-ethyl-1-methyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrol-2-ium [ACD/IUPAC Name]
(1R,3R,3aS,6aR)-3-[4-(Dimethylamino)phenyl]-1-(ethoxycarbonyl)-5-ethyl-1-methyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrol-2-ium [German] [ACD/IUPAC Name]
(1R,3R,3aS,6aR)-3-[4-(Diméthylamino)phényl]-1-(éthoxycarbonyl)-5-éthyl-1-méthyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrol-2-ium [French] [ACD/IUPAC Name]
Pyrrolo[3,4-c]pyrrolium, 3-[4-(dimethylamino)phenyl]-1-(ethoxycarbonyl)-5-ethyloctahydro-1-methyl-4,6-dioxo-, (1R,3R,3aS,6aR)- [ACD/Index Name]

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

ZINC04093197 [DBID]

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

Density:
Boiling Point: 530.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 274.8±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 7.47
ACD/KOC (pH 5.5): 75.93
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 68.33
ACD/KOC (pH 7.4): 694.77
Polar Surface Area: 84 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-012  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  676.3
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10476 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.865E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -13.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5086
   Biowin2 (Non-Linear Model)     :   0.2590
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0716  (months      )
   Biowin4 (Primary Survey Model) :   3.1397  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1098
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8395
 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):  1.43E-007 Pa (1.07E-009 mm Hg)
  Log Koa (Koawin est  ): 14.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21 
       Octanol/air (Koa) model:  52.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 337.1058 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.845 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1193
      Log Koc:  3.077 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.301E-006  L/mol-sec
  Kb Half-Life at pH 8: 1.688E+004  years  
  Kb Half-Life at pH 7: 1.688E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.078E+012  hours   (4.49E+010 days)
    Half-Life from Model Lake : 1.176E+013  hours   (4.898E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.47e-005       0.762        1000       
   Water     43.7            1.44e+003    1000       
   Soil      56.2            2.88e+003    1000       
   Sediment  0.0928          1.3e+004     0          
     Persistence Time: 1.28e+003 hr

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