ChemSpider 2D Image | (6aR,10E,11aS,11bR)-10-(1-Aminoethylidene)-7,7-dimethyl-6a,7,11a,11b-tetrahydro-6H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indole-9,11(2H,10H)-dione | C20H21N3O2

(6aR,10E,11aS,11bR)-10-(1-Aminoethylidene)-7,7-dimethyl-6a,7,11a,11b-tetrahydro-6H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indole-9,11(2H,10H)-dione

  • Molecular FormulaC20H21N3O2
  • Average mass335.400 Da
  • Monoisotopic mass335.163391 Da
  • ChemSpider ID2338498

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(6aR,10E,11aS,11bR)-10-(1-Aminoethyliden)-7,7-dimethyl-6a,7,11a,11b-tetrahydro-6H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9,11(2H,10H)-dion [German] [ACD/IUPAC Name]
(6aR,10E,11aS,11bR)-10-(1-Aminoethylidene)-7,7-dimethyl-6a,7,11a,11b-tetrahydro-6H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indole-9,11(2H,10H)-dione [ACD/IUPAC Name]
(6aR,10E,11aS,11bR)-10-(1-Aminoéthylidène)-7,7-diméthyl-6a,7,11a,11b-tétrahydro-6H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indole-9,11(2H,10H)-dione [French] [ACD/IUPAC Name]
6H-Pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indole-9,11(2H,10H)-dione, 10-(1-aminoethylidene)-6a,7,11a,11b-tetrahydro-7,7-dimethyl-, (6aR,10E,11aS,11bR)- [ACD/Index Name]
31008-94-3 [RN]
31008-95-4 [RN]
6H-Pyrrolo(1',2':2,3)isoindolo(4,5,6-cd)indole-9,11(2H,10H)-dione, 10-(1-aminoethylidene)-6a,7,11a,11b-tetrahydro-7,7-dimethyl-, (6aα,10E,11aβ,11bα)-
6H-PYRROLO[1',2':2,3]ISOINDOLO[4,5,6-CD]INDOLE-9,11(2H,7H)-DIONE,10-(1-AMINOETHYLIDENE)-6A,10,11A,11B-TETRAHYDRO-7,7-DIMETHYL-,(6AR,10E,11AS,11BR)-REL-
Cyclopiazonic acid imine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 611.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.8±3.0 kJ/mol
Flash Point: 323.5±31.5 °C
Index of Refraction: 1.712
Molar Refractivity: 94.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.13
ACD/KOC (pH 5.5): 365.98
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.07
ACD/KOC (pH 7.4): 378.65
Polar Surface Area: 79 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 68.7±5.0 dyne/cm
Molar Volume: 242.2±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-011  (Modified Grain method)
    Subcooled liquid VP: 2.89E-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):  3.142
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  256.39 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.500E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -17.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8841
   Biowin2 (Non-Linear Model)     :   0.7360
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0439  (months      )
   Biowin4 (Primary Survey Model) :   3.2998  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0531
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0253
 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):  3.85E-007 Pa (2.89E-009 mm Hg)
  Log Koa (Koawin est  ): 19.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79 
       Octanol/air (Koa) model:  1.15E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.6812 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.542 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.058E+004
      Log Koc:  4.485 

 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 = 1.349 (BCF = 22.34)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.505E+015  hours   (1.877E+014 days)
    Half-Life from Model Lake : 4.915E+016  hours   (2.048E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       6.13e-010       0.946        1000       
   Water     13              1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.153           1.3e+004     0          
     Persistence Time: 2.49e+003 hr

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