ChemSpider 2D Image | (1S,2S,6R,7R,9R)-9-Allyl-1,7-dichloro-9-hydroxy-10,10-dimethoxytricyclo[5.2.1.0~2,6~]decan-8-one | C15H20Cl2O4

(1S,2S,6R,7R,9R)-9-Allyl-1,7-dichloro-9-hydroxy-10,10-dimethoxytricyclo[5.2.1.02,6]decan-8-one

  • Molecular FormulaC15H20Cl2O4
  • Average mass335.223 Da
  • Monoisotopic mass334.073853 Da
  • ChemSpider ID9407978

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,2S,6R,7R,9R)-9-Allyl-1,7-dichlor-9-hydroxy-10,10-dimethoxytricyclo[5.2.1.02,6]decan-8-on [German] [ACD/IUPAC Name]
(1S,2S,6R,7R,9R)-9-Allyl-1,7-dichloro-9-hydroxy-10,10-dimethoxytricyclo[5.2.1.02,6]decan-8-one [ACD/IUPAC Name]
(1S,2S,6R,7R,9R)-9-Allyl-1,7-dichloro-9-hydroxy-10,10-diméthoxytricyclo[5.2.1.02,6]décan-8-one [French] [ACD/IUPAC Name]
4,7-Methano-5H-inden-5-one, 4,7-dichlorooctahydro-6-hydroxy-8,8-dimethoxy-6-(2-propen-1-yl)-, (3aR,4R,6R,7S,7aS)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 424.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±6.0 kJ/mol
Flash Point: 210.5±28.7 °C
Index of Refraction: 1.559
Molar Refractivity: 79.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.92
ACD/KOC (pH 5.5): 538.58
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.79
ACD/KOC (pH 7.4): 537.15
Polar Surface Area: 56 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 247.5±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-008  (Modified Grain method)
    Subcooled liquid VP: 9.34E-007 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):  77.78
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.15E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.512E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -7.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0584
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2237  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5074  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2610
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0714
 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):  0.000125 Pa (9.34E-007 mm Hg)
  Log Koa (Koawin est  ): 10.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0241 
       Octanol/air (Koa) model:  0.00714 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.465 
       Mackay model           :  0.658 
       Octanol/air (Koa) model:  0.364 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.7485 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.590 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.562 (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 = 1.554 (BCF = 35.82)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  7.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.499E+006  hours   (6.247E+004 days)
    Half-Life from Model Lake : 1.636E+007  hours   (6.815E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       0.00304         5.47         1000       
   Water     7.47            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  0.177           3.89e+004    0          
     Persistence Time: 6.06e+003 hr

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