ChemSpider 2D Image | (8S,8aR,11aS,11bS)-8-(4-Fluorobenzoyl)-10-propyl-11a,11b-dihydro-8H-pyrrolo[3',4':3,4]pyrrolo[2,1-a]isoquinoline-9,11(8aH,10H)-dione | C24H21FN2O3

(8S,8aR,11aS,11bS)-8-(4-Fluorobenzoyl)-10-propyl-11a,11b-dihydro-8H-pyrrolo[3',4':3,4]pyrrolo[2,1-a]isoquinoline-9,11(8aH,10H)-dione

  • Molecular FormulaC24H21FN2O3
  • Average mass404.434 Da
  • Monoisotopic mass404.153625 Da
  • ChemSpider ID4455072

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(8S,8aR,11aS,11bS)-8-(4-Fluorbenzoyl)-10-propyl-11a,11b-dihydro-8H-pyrrolo[3',4':3,4]pyrrolo[2,1-a]isochinolin-9,11(8aH,10H)-dion [German] [ACD/IUPAC Name]
(8S,8aR,11aS,11bS)-8-(4-Fluorobenzoyl)-10-propyl-11a,11b-dihydro-8H-pyrrolo[3',4':3,4]pyrrolo[2,1-a]isoquinoléine-9,11(8aH,10H)-dione [French] [ACD/IUPAC Name]
(8S,8aR,11aS,11bS)-8-(4-Fluorobenzoyl)-10-propyl-11a,11b-dihydro-8H-pyrrolo[3',4':3,4]pyrrolo[2,1-a]isoquinoline-9,11(8aH,10H)-dione [ACD/IUPAC Name]
8H-Pyrrolo[3',4':3,4]pyrrolo[2,1-a]isoquinoline-9,11(8aH,10H)-dione, 8-(4-fluorobenzoyl)-11a,11b-dihydro-10-propyl-, (8S,8aR,11aS,11bS)- [ACD/Index Name]
(8S,4bS,4cS,7aR)-8-[(4-fluorophenyl)carbonyl]-6-propyl-8,4b,4c,7a-tetrahydroazolidino[3,4-a]benzo[g]indolizine-5,7-dione
(8S,8aR,11aS,11bS)-8-[(4-fluorophenyl)carbonyl]-10-propyl-11a,11b-dihydro-8H-pyrrolo[3',4':3,4]pyrrolo[2,1-a]isoquinoline-9,11(8aH,10H)-dione
8-(4-Fluoro-benzoyl)-10-propyl-8,8a,11a,11b-tetrahydro-pyrrolo[3',4':3,4]pyrrolo[2,1-a]isoquinoline-9,11-dione

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

A3444/0146215 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 632.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.5±3.0 kJ/mol
Flash Point: 336.1±31.5 °C
Index of Refraction: 1.667
Molar Refractivity: 108.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2200.32
ACD/KOC (pH 5.5): 8592.98
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2200.39
ACD/KOC (pH 7.4): 8593.26
Polar Surface Area: 58 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 62.4±5.0 dyne/cm
Molar Volume: 292.8±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-013  (Modified Grain method)
    Subcooled liquid VP: 1.07E-010 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):  7.547
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.771 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.249E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -12.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4534
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6212  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9675  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2359
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4173
 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-008 Pa (1.07E-010 mm Hg)
  Log Koa (Koawin est  ): 16.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  210 
       Octanol/air (Koa) model:  2.48E+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 = 158.1729 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.811 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  9.531E+004
      Log Koc:  4.979 

 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 = 0.787 (BCF = 6.122)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.636E+011  hours   (1.932E+010 days)
    Half-Life from Model Lake : 5.057E+012  hours   (2.107E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       7.64e-005       1.44         1000       
   Water     6.73            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  0.199           3.89e+004    0          
     Persistence Time: 6.53e+003 hr

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