ChemSpider 2D Image | (6aR,6bS,9aR,10S)-8-(1,3-Benzodioxol-5-yl)-7,9-dioxo-6b,7,8,9,9a,10-hexahydro-6aH-pyrrolo[3',4':3,4]pyrrolo[1,2-a]quinoline-10-carboxamide | C22H17N3O5

(6aR,6bS,9aR,10S)-8-(1,3-Benzodioxol-5-yl)-7,9-dioxo-6b,7,8,9,9a,10-hexahydro-6aH-pyrrolo[3',4':3,4]pyrrolo[1,2-a]quinoline-10-carboxamide

  • Molecular FormulaC22H17N3O5
  • Average mass403.388 Da
  • Monoisotopic mass403.116821 Da
  • ChemSpider ID5029589

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(6aR,6bS,9aR,10S)-8-(1,3-Benzodioxol-5-yl)-7,9-dioxo-6b,7,8,9,9a,10-hexahydro-6aH-pyrrolo[3',4':3,4]pyrrolo[1,2-a]chinolin-10-carboxamid [German] [ACD/IUPAC Name]
(6aR,6bS,9aR,10S)-8-(1,3-Benzodioxol-5-yl)-7,9-dioxo-6b,7,8,9,9a,10-hexahydro-6aH-pyrrolo[3',4':3,4]pyrrolo[1,2-a]quinoléine-10-carboxamide [French] [ACD/IUPAC Name]
(6aR,6bS,9aR,10S)-8-(1,3-Benzodioxol-5-yl)-7,9-dioxo-6b,7,8,9,9a,10-hexahydro-6aH-pyrrolo[3',4':3,4]pyrrolo[1,2-a]quinoline-10-carboxamide [ACD/IUPAC Name]
7H-Pyrrolo[3',4':3,4]pyrrolo[1,2-a]quinoline-10-carboxamide, 8-(1,3-benzodioxol-5-yl)-6a,6b,8,9,9a,10-hexahydro-7,9-dioxo-, (6aR,6bS,9aR,10S)- [ACD/Index Name]
(6aR,6bS,9aR,10S)-8-(benzo[d][1,3]dioxol-5-yl)-7,9-dioxo-6b,7,8,9,9a,10-hexahydro-6aH-pyrrolo[3',4':3,4]pyrrolo[1,2-a]quinoline-10-carboxamide
956237-56-2 [RN]

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

ZINC03999670 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 792.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 115.2±3.0 kJ/mol
    Flash Point: 433.0±32.9 °C
    Index of Refraction: 1.770
    Molar Refractivity: 104.6±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.67
    ACD/LogD (pH 5.5): 1.09
    ACD/BCF (pH 5.5): 3.97
    ACD/KOC (pH 5.5): 93.44
    ACD/LogD (pH 7.4): 1.09
    ACD/BCF (pH 7.4): 3.98
    ACD/KOC (pH 7.4): 93.51
    Polar Surface Area: 102 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 88.7±5.0 dyne/cm
    Molar Volume: 251.9±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) =  -0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.04E-016  (Modified Grain method)
    Subcooled liquid VP: 5.43E-013 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):  420.6
       log Kow used: -0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22409 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.15E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.360E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.55  (KowWin est)
  Log Kaw used:  -16.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1343
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9814  (months      )
   Biowin4 (Primary Survey Model) :   3.1637  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3099
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0327
 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):  7.24E-011 Pa (5.43E-013 mm Hg)
  Log Koa (Koawin est  ): 16.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.14E+004 
       Octanol/air (Koa) model:  2.75E+003 
   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 = 520.7809 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.788 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.834999 E-17 cm3/molecule-sec
      Half-Life =     0.061 Days (at 7E11 mol/cm3)
      Half-Life =      1.460 Hrs
   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    :  702.6
      Log Koc:  2.847 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.15E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.912E+015  hours   (7.967E+013 days)
    Half-Life from Model Lake : 2.086E+016  hours   (8.691E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.6e-005        0.369        1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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