ChemSpider 2D Image | (6aR,6bS,9aR,10S)-10-Acetyl-8-(4-nitrophenyl)-9a,10-dihydro-6aH-pyrrolo[3',4':3,4]pyrrolo[1,2-a]quinoline-7,9(6bH,8H)-dione | C22H17N3O5

(6aR,6bS,9aR,10S)-10-Acetyl-8-(4-nitrophenyl)-9a,10-dihydro-6aH-pyrrolo[3',4':3,4]pyrrolo[1,2-a]quinoline-7,9(6bH,8H)-dione

  • Molecular FormulaC22H17N3O5
  • Average mass403.388 Da
  • Monoisotopic mass403.116821 Da
  • ChemSpider ID5519708

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(6aR,6bS,9aR,10S)-10-Acetyl-8-(4-nitrophenyl)-9a,10-dihydro-6aH-pyrrolo[3',4':3,4]pyrrolo[1,2-a]chinolin-7,9(6bH,8H)-dion [German] [ACD/IUPAC Name]
(6aR,6bS,9aR,10S)-10-Acétyl-8-(4-nitrophényl)-9a,10-dihydro-6aH-pyrrolo[3',4':3,4]pyrrolo[1,2-a]quinoléine-7,9(6bH,8H)-dione [French] [ACD/IUPAC Name]
(6aR,6bS,9aR,10S)-10-Acetyl-8-(4-nitrophenyl)-9a,10-dihydro-6aH-pyrrolo[3',4':3,4]pyrrolo[1,2-a]quinoline-7,9(6bH,8H)-dione [ACD/IUPAC Name]
7H-Pyrrolo[3',4':3,4]pyrrolo[1,2-a]quinoline-7,9(8H)-dione, 10-acetyl-6a,6b,9a,10-tetrahydro-8-(4-nitrophenyl)-, (6aR,6bS,9aR,10S)- [ACD/Index Name]
956567-59-2 [RN]

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

ZINC04311562 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 716.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.7±3.0 kJ/mol
    Flash Point: 387.0±32.9 °C
    Index of Refraction: 1.721
    Molar Refractivity: 105.6±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 25.15
    ACD/KOC (pH 5.5): 349.81
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.19
    ACD/KOC (pH 7.4): 350.47
    Polar Surface Area: 104 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 77.6±5.0 dyne/cm
    Molar Volume: 267.1±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-014  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  30.58
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.94949 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.166E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -13.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0520
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8608  (months      )
   Biowin4 (Primary Survey Model) :   2.8471  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5143
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6770
 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):  1.72E-009 Pa (1.29E-011 mm Hg)
  Log Koa (Koawin est  ): 15.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E+003 
       Octanol/air (Koa) model:  345 
   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 = 286.5692 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.873 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  5638
      Log Koc:  3.751 

 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 = 0.733 (BCF = 5.41)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.333E+011  hours   (3.889E+010 days)
    Half-Life from Model Lake : 1.018E+013  hours   (4.242E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.00123         0.62         1000       
   Water     26.6            1.44e+003    1000       
   Soil      73.3            2.88e+003    1000       
   Sediment  0.0901          1.3e+004     0          
     Persistence Time: 1.71e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement