ChemSpider 2D Image | (1R,3S,11S,12S,14S,15R,17S,18S)-15-Chloro-17,18-dihydroxy-16-isopropyl-11-methyl-6,13,19-trioxahexacyclo[14.2.1.0~3,11~.0~4,8~.0~12,14~.0~12,18~]nonadec-4(8)-en-7-one | C20H25ClO6

(1R,3S,11S,12S,14S,15R,17S,18S)-15-Chloro-17,18-dihydroxy-16-isopropyl-11-methyl-6,13,19-trioxahexacyclo[14.2.1.03,11.04,8.012,14.012,18]nonadec-4(8)-en-7-one

  • Molecular FormulaC20H25ClO6
  • Average mass396.862 Da
  • Monoisotopic mass396.133972 Da
  • ChemSpider ID7976684

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R,3S,11S,12S,14S,15R,17S,18S)-15-Chlor-17,18-dihydroxy-16-isopropyl-11-methyl-6,13,19-trioxahexacyclo[14.2.1.03,11.04,8.012,14.012,18]nonadec-4(8)-en-7-on [German] [ACD/IUPAC Name]
(1R,3S,11S,12S,14S,15R,17S,18S)-15-Chloro-17,18-dihydroxy-16-isopropyl-11-methyl-6,13,19-trioxahexacyclo[14.2.1.03,11.04,8.012,14.012,18]nonadec-4(8)-en-7-one [ACD/IUPAC Name]
(1R,3S,11S,12S,14S,15R,17S,18S)-15-Chloro-17,18-dihydroxy-16-isopropyl-11-méthyl-6,13,19-trioxahexacyclo[14.2.1.03,11.04,8.012,14.012,18]nonadéc-4(8)-én-7-one [French] [ACD/IUPAC Name]
8,10-Epoxy-3H-oxireno[4b,5]phenanthro[1,2-c]furan-3-one, 7-chloro-1,4,5,5a,6a,7,8,9,9a,10,11,11a-dodecahydro-9,9a-dihydroxy-5a-methyl-8-(1-methylethyl)-, (5aS,5bS,6aS,7R,9S,9aS,10R,11aS)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 630.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.8±6.0 kJ/mol
Flash Point: 335.0±31.5 °C
Index of Refraction: 1.638
Molar Refractivity: 95.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.73
ACD/KOC (pH 5.5): 283.49
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.73
ACD/KOC (pH 7.4): 283.48
Polar Surface Area: 89 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 63.6±5.0 dyne/cm
Molar Volume: 264.3±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-013  (Modified Grain method)
    Subcooled liquid VP: 5.04E-011 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):  210.2
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2461.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Epoxides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.230E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -14.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6503
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5833  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8997  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4025
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4127
 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):  6.72E-009 Pa (5.04E-011 mm Hg)
  Log Koa (Koawin est  ): 15.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  446 
       Octanol/air (Koa) model:  971 
   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 = 121.0098 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.061 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.367 (BCF = 2.326)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.674E+012  hours   (3.197E+011 days)
    Half-Life from Model Lake : 8.371E+013  hours   (3.488E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       2.62e-005       0.451        1000       
   Water     40              4.32e+003    1000       
   Soil      59.9            8.64e+003    1000       
   Sediment  0.0988          3.89e+004    0          
     Persistence Time: 1.95e+003 hr

Click to predict properties on the Chemicalize site


Advertisement