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Search term: 12-epi-fischerindole G (Found by synonym)

ChemSpider 2D Image | (6aS,8R,9S,10R,10aS)-8-Chloro-10-isocyano-6,6,9-trimethyl-9-vinyl-5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole | C21H23ClN2

(6aS,8R,9S,10R,10aS)-8-Chloro-10-isocyano-6,6,9-trimethyl-9-vinyl-5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole

  • Molecular FormulaC21H23ClN2
  • Average mass338.874 Da
  • Monoisotopic mass338.154968 Da
  • ChemSpider ID17229146
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(6aS,8R,9S,10R,10aS)-8-Chlor-10-isocyano-6,6,9-trimethyl-9-vinyl-5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indol [German] [ACD/IUPAC Name]
(6aS,8R,9S,10R,10aS)-8-Chloro-10-isocyano-6,6,9-trimethyl-9-vinyl-5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole [ACD/IUPAC Name]
(6aS,8R,9S,10R,10aS)-8-Chloro-10-isocyano-6,6,9-triméthyl-9-vinyl-5,6,6a,7,8,9,10,10a-octahydroindéno[2,1-b]indole [French] [ACD/IUPAC Name]
Indeno[2,1-b]indole, 8-chloro-9-ethenyl-5,6,6a,7,8,9,10,10a-octahydro-10-isocyano-6,6,9-trimethyl-, (6aS,8R,9S,10R,10aS)- [ACD/Index Name]
12-epi-fischerindole G
12-epi-fischerindole G isonitrile
  • Miscellaneous
    • Chemical Class:

      An organic heterotetracyclic compound that is 5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole which is substituted at positions 6, 6, and 9 by methyl groups, and at positions 8, 9, and 1; 0 by chlori ne, vinyl, and isocyano groups respectively (the 6aS,8R,9S,10R,10aS stereoisomer). It is an indole alkal; oid produced by the Stigonematales genus of cyanobacteria. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:141002

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 20 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) =  6.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-007  (Modified Grain method)
    Subcooled liquid VP: 4.06E-006 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):  0.01134
       log Kow used: 6.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012834 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.977E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.80  (KowWin est)
  Log Kaw used:  -4.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2163
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7032  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8143  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0597
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8855
 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):  0.000541 Pa (4.06E-006 mm Hg)
  Log Koa (Koawin est  ): 11.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00554 
       Octanol/air (Koa) model:  0.0774 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.167 
       Mackay model           :  0.307 
       Octanol/air (Koa) model:  0.861 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.4546 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.545 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.237 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.379E+006
      Log Koc:  6.376 

 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 = 4.533 (BCF = 3.415e+004)
       log Kow used: 6.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2206  hours   (91.92 days)
    Half-Life from Model Lake : 2.422E+004  hours   (1009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.96  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       0.0049          1.08         1000       
   Water     0.902           4.32e+003    1000       
   Soil      40.9            8.64e+003    1000       
   Sediment  58.2            3.89e+004    0          
     Persistence Time: 1.03e+004 hr




                    

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