ChemSpider 2D Image | Cervicarcin | C19H20O9

Cervicarcin

  • Molecular FormulaC19H20O9
  • Average mass392.357 Da
  • Monoisotopic mass392.110718 Da
  • ChemSpider ID16735729

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(1R,9R,10S,11S,12S,13R,14R)-7,9,11,12,14-Pentahydroxy-13-methyl-12-[(3-methyl-2-oxiranyl)carbonyl]-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,5,7-trien-2-on [German] [ACD/IUPAC Name]
(1R,9R,10S,11S,12S,13R,14R)-7,9,11,12,14-Pentahydroxy-13-methyl-12-[(3-methyl-2-oxiranyl)carbonyl]-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,5,7-trien-2-one [ACD/IUPAC Name]
(1R,9R,10S,11S,12S,13R,14R)-7,9,11,12,14-Pentahydroxy-13-méthyl-12-[(3-méthyl-2-oxiranyl)carbonyl]-15-oxatétracyclo[8.4.1.01,10.03,8]pentadéca-3,5,7-trién-2-one [French] [ACD/IUPAC Name]
(1R,9R,10S,11S,12S,13R,14R)-7,9,11,12,14-Pentahydroxy-13-methyl-12-[(3-methyloxiran-2-yl)carbonyl]-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,5,7-trien-2-one
18700-78-2 [RN]
4a,9a-Epoxy-3-(2,3-epoxybutyryl)-1,2,3,4,4a,9a-hexahydro-1,3,4,5,10-pentahydroxy-2-methylanthrone
4a,9a-Epoxyanthracen-9(10H)-one, 1,2,3,4-tetrahydro-1,3,4,5,10-pentahydroxy-2-methyl-3-[(3-methyloxiranyl)carbonyl]-, (1R,2R,3S,4S,4aS,9aR,10R)- [ACD/Index Name]
Cervicarcin
Anthrone, 4aα,9aα-epoxy-3β-(2,3-epoxybutyryl)-1, 2,3,4,4a,9aα-hexahydro-1α,3,4α, 10α-tetrahydroxy-5-methoxy-2β-methyl- (8CI)
UNII-X5Y33QX913

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

Density: 1.7±0.1 g/cm3
Boiling Point: 686.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.6±3.0 kJ/mol
Flash Point: 250.2±25.0 °C
Index of Refraction: 1.734
Molar Refractivity: 90.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.91
ACD/KOC (pH 5.5): 705.08
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 64.90
ACD/KOC (pH 7.4): 683.89
Polar Surface Area: 160 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 102.9±5.0 dyne/cm
Molar Volume: 224.7±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-016  (Modified Grain method)
    Subcooled liquid VP: 1.11E-013 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):  182.7
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.326E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -18.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0806
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1675  (months      )
   Biowin4 (Primary Survey Model) :   3.1840  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6087
   Biowin6 (MITI Non-Linear Model):   0.0650
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2010
 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):  1.48E-011 Pa (1.11E-013 mm Hg)
  Log Koa (Koawin est  ): 21.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+005 
       Octanol/air (Koa) model:  2.54E+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 = 177.4067 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.723 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 Ka (acid-catalyzed) at 25 deg C :  6.455E-006  L/mol-sec
  Ka Half-Life at pH 7: 3.402E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.526 (BCF = 0.2977)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.395E+017  hours   (1.415E+016 days)
    Half-Life from Model Lake : 3.704E+018  hours   (1.543E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       2.98e-007       1.45         1000       
   Water     19.9            1.44e+003    1000       
   Soil      80              2.88e+003    1000       
   Sediment  0.097           1.3e+004     0          
     Persistence Time: 2.05e+003 hr

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