ChemSpider 2D Image | ambiguine H isonitrile | C26H32N2

ambiguine H isonitrile

  • Molecular FormulaC26H32N2
  • Average mass372.546 Da
  • Monoisotopic mass372.256561 Da
  • ChemSpider ID17214460

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(6aS,9R,10R,10aS)-10-Isocyano-6,6,9-trimethyl-1-(2-methyl-3-buten-2-yl)-9-vinyl-2,6,6a,7,8,9,10,10a-octahydronaphtho[1,2,3-cd]indol [German] [ACD/IUPAC Name]
(6aS,9R,10R,10aS)-10-Isocyano-6,6,9-trimethyl-1-(2-methyl-3-buten-2-yl)-9-vinyl-2,6,6a,7,8,9,10,10a-octahydronaphtho[1,2,3-cd]indole [ACD/IUPAC Name]
(6aS,9R,10R,10aS)-10-Isocyano-6,6,9-triméthyl-1-(2-méthyl-3-butén-2-yl)-9-vinyl-2,6,6a,7,8,9,10,10a-octahydronaphto[1,2,3-cd]indole [French] [ACD/IUPAC Name]
ambiguine H isonitrile
Naphth[1,2,3-cd]indole, 1-(1,1-dimethyl-2-propen-1-yl)-9-ethenyl-2,6,6a,7,8,9,10,10a-octahydro-10-isocyano-6,6,9-trimethyl-, (6aS,9R,10R,10aS)- [ACD/Index Name]
(6aS,9R,10R,10aS)-9-ethenyl-10-isocyano-6,6,9-trimethyl-1-(2-methylbut-3-en-2-yl)-2,6,6a,7,8,9,10,10a-octahydronaphtho[1,2,3-cd]indole
ambiguine H
  • Miscellaneous

    • Chemical Class:

      An ambiguine which is a (6aS,9R,10R,10aS)-9-ethenyl-10-isocyano-6,6,9-trimethyl-1-(2-methylbut-3-en-2-yl) substituted derivative of ; 2,6,6a,7,8,9,10,10a-octahydronaphtho[1,2,3-cd]indole. An antimicro bial agent isolated from the cyanobacterium strain, Fischerella. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65400
      An ambiguine which is a (6aS,9R,10R,10aS)-9-ethenyl-10-isocyano-6,6,9-trimethyl-1-(2-methylbut-3-en-2-yl) substituted derivative of 2,6,6a,7,8,9,10,10a-octahydronaphtho[1,2,3-cd]indole. An antimicrobi al agent isolated from the cyanobacterium strain, Fischerella. ChEBI CHEBI:65400
      Isonitrile containing indole alkaloid which is a (6a<stereo>S</stereo>,9<stereo>R</stereo>,10<stereo>R</stereo>,10a<stereo>S</stereo>)-9-ethenyl-10-isocyano-6,6,9-trimethyl-1-(2-methylbut-3-en-2-yl) s ubstituted derivative of 2,6,6a,7,8,9,10,10a-octahydronaphtho[1,2,3-<ital>cd</ital>]indole. An antimicrobial agent isolated from the cyanobacterium strain, <ital>Fischerella</ital>. ChEBI CHEBI:65400

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

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: 4
#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) =  8.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-008  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  9.145e-006
       log Kow used: 8.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3278e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.244E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.88  (KowWin est)
  Log Kaw used:  -3.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1277
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5898  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7128  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0749
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6488
 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):  0.000137 Pa (1.03E-006 mm Hg)
  Log Koa (Koawin est  ): 12.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0218 
       Octanol/air (Koa) model:  1.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.441 
       Mackay model           :  0.636 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.7426 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.980 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.057E+007
      Log Koc:  7.313 

 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 = 2.234 (BCF = 171.4)
       log Kow used: 8.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      320.3  hours   (13.35 days)
    Half-Life from Model Lake :       3656  hours   (152.3 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00414         0.954        1000       
   Water     0.748           4.32e+003    1000       
   Soil      39.5            8.64e+003    1000       
   Sediment  59.7            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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