ChemSpider 2D Image | (1R,3R,3aS,6aS)-1-(Ethoxycarbonyl)-1,5-diethyl-3-(2-furyl)-4,6-dioxooctahydropyrrolo[3,4-c]pyrrol-2-ium | C17H23N2O5

(1R,3R,3aS,6aS)-1-(Ethoxycarbonyl)-1,5-diethyl-3-(2-furyl)-4,6-dioxooctahydropyrrolo[3,4-c]pyrrol-2-ium

  • Molecular FormulaC17H23N2O5
  • Average mass335.374 Da
  • Monoisotopic mass335.160156 Da
  • ChemSpider ID5725251

  • 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,6aS)-1-(Ethoxycarbonyl)-1,5-diethyl-3-(2-furyl)-4,6-dioxooctahydropyrrolo[3,4-c]pyrrol-2-ium [ACD/IUPAC Name]
(1R,3R,3aS,6aS)-1-(Ethoxycarbonyl)-1,5-diethyl-3-(2-furyl)-4,6-dioxooctahydropyrrolo[3,4-c]pyrrol-2-ium [German] [ACD/IUPAC Name]
(1R,3R,3aS,6aS)-1-(Éthoxycarbonyl)-1,5-diéthyl-3-(2-furyl)-4,6-dioxooctahydropyrrolo[3,4-c]pyrrol-2-ium [French] [ACD/IUPAC Name]
Pyrrolo[3,4-c]pyrrolium, 1-(ethoxycarbonyl)-1,5-diethyl-3-(2-furanyl)octahydro-4,6-dioxo-, (1R,3R,3aS,6aS)- [ACD/Index Name]

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

ZINC04884718 [DBID]

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

Density:
Boiling Point: 474.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 240.5±28.7 °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: 2.42
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 15.04
ACD/KOC (pH 5.5): 191.14
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.09
ACD/KOC (pH 7.4): 433.19
Polar Surface Area: 93 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) =  0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-010  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  2174
       log Kow used: 0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11103 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 :   8.74E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.368E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.64  (KowWin est)
  Log Kaw used:  -11.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7324
   Biowin2 (Non-Linear Model)     :   0.8490
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4128  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4841  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3513
   Biowin6 (MITI Non-Linear Model):   0.0544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5159
 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):  1.8E-006 Pa (1.35E-008 mm Hg)
  Log Koa (Koawin est  ): 12.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67 
       Octanol/air (Koa) model:  0.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.8099 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2760
      Log Koc:  3.441 

 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: 0.64 (estimated)

 Volatilization from Water:
    Henry LC:  8.74E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.225E+010  hours   (5.104E+008 days)
    Half-Life from Model Lake : 1.336E+011  hours   (5.568E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000112        1.11         1000       
   Water     43.7            900          1000       
   Soil      56.2            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

Click to predict properties on the Chemicalize site


Advertisement