ChemSpider 2D Image | (1S,2R,3R,4R)-5-Cyano-1,2,3,7-tetrahydroxy-3-methyl-6,11-dioxo-2,3,4,5,6,11-hexahydro-1H-benzo[b]carbazol-4-yl acetate | C20H16N2O8

(1S,2R,3R,4R)-5-Cyano-1,2,3,7-tetrahydroxy-3-methyl-6,11-dioxo-2,3,4,5,6,11-hexahydro-1H-benzo[b]carbazol-4-yl acetate

  • Molecular FormulaC20H16N2O8
  • Average mass412.350 Da
  • Monoisotopic mass412.090668 Da
  • ChemSpider ID114494
  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,2R,3R,4R)-5-Cyan-1,2,3,7-tetrahydroxy-3-methyl-6,11-dioxo-2,3,4,5,6,11-hexahydro-1H-benzo[b]carbazol-4-yl-acetat [German] [ACD/IUPAC Name]
(1S,2R,3R,4R)-5-Cyano-1,2,3,7-tetrahydroxy-3-methyl-6,11-dioxo-2,3,4,5,6,11-hexahydro-1H-benzo[b]carbazol-4-yl acetate [ACD/IUPAC Name]
5H-Benzo[b]carbazole-5-carbonitrile, 4-(acetyloxy)-1,2,3,4,6,11-hexahydro-1,2,3,7-tetrahydroxy-3-methyl-6,11-dioxo-, (1S,2R,3R,4R)- [ACD/Index Name]
Acétate de (1S,2R,3R,4R)-5-cyano-1,2,3,7-tétrahydroxy-3-méthyl-6,11-dioxo-2,3,4,5,6,11-hexahydro-1H-benzo[b]carbazol-4-yle [French] [ACD/IUPAC Name]
120796-26-1 [RN]
5H-Benzo(b)carbazole-5-carbonitrile, 4-(acetyloxy)-1,2,3,4,6,11-hexahydro-1,2,3,7-tetrahydroxy-3-methyl-6,11-dioxo-, (1S-(1α,2β,3α,4α))-
kinamycin E

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

Density: 1.7±0.1 g/cm3
Boiling Point: 661.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.2±3.0 kJ/mol
Flash Point: 353.6±34.3 °C
Index of Refraction: 1.756
Molar Refractivity: 97.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 3.71
ACD/KOC (pH 5.5): 85.86
ACD/LogD (pH 7.4): 0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.54
Polar Surface Area: 170 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 76.8±7.0 dyne/cm
Molar Volume: 238.9±7.0 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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-019  (Modified Grain method)
    Subcooled liquid VP: 2.76E-016 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):  75.73
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7573e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.031E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -20.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9884
   Biowin2 (Non-Linear Model)     :   0.8517
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5474  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5825  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5371
   Biowin6 (MITI Non-Linear Model):   0.1715
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1036
 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):  3.68E-014 Pa (2.76E-016 mm Hg)
  Log Koa (Koawin est  ): 21.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15E+007 
       Octanol/air (Koa) model:  8.63E+008 
   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 = 186.4761 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.163E-002  L/mol-sec
  Kb Half-Life at pH 8:     130.161  days   
  Kb Half-Life at pH 7:       3.564  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.638 (BCF = 0.23)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.154E+019  hours   (4.81E+017 days)
    Half-Life from Model Lake : 1.259E+020  hours   (5.247E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       8.29e-006       1.38         1000       
   Water     38.5            900          1000       
   Soil      61.4            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr


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