ChemSpider 2D Image | (3R,4S,7R,8R,10S,12R)-7-Bromo-4,8,16,16-tetramethyl-15-methylene-11-oxatetracyclo[10.3.1.0~1,10~.0~3,8~]hexadecan-4-ol | C20H31BrO2

(3R,4S,7R,8R,10S,12R)-7-Bromo-4,8,16,16-tetramethyl-15-methylene-11-oxatetracyclo[10.3.1.01,10.03,8]hexadecan-4-ol

  • Molecular FormulaC20H31BrO2
  • Average mass383.363 Da
  • Monoisotopic mass382.150726 Da
  • ChemSpider ID166965
  • defined stereocentres - 6 of 7 defined stereocentres


More details:






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

(3R,4S,7R,8R,10S,12R)-7-Brom-4,8,16,16-tetramethyl-15-methylen-11-oxatetracyclo[10.3.1.01,10.03,8]hexadecan-4-ol [German] [ACD/IUPAC Name]
(3R,4S,7R,8R,10S,12R)-7-Bromo-4,8,16,16-tetramethyl-15-methylene-11-oxatetracyclo[10.3.1.01,10.03,8]hexadecan-4-ol [ACD/IUPAC Name]
(3R,4S,7R,8R,10S,12R)-7-Bromo-4,8,16,16-tétraméthyl-15-méthylène-11-oxatétracyclo[10.3.1.01,10.03,8]hexadécan-4-ol [French] [ACD/IUPAC Name]
6H-2,5a-Methanonaphth[2,3-b]oxepin-7-ol, 10-bromododecahydro-7,10a,12,12-tetramethyl-5-methylene-, (2R,6aR,7S,10R,10aR,11aS)- [ACD/Index Name]
(2r,6ar,7s,10r,10ar,11as)-10-bromo-7,10a,12,12-tetramethyl-5-methylidenedodecahydro-6h-2,5a-methanonaphtho[2,3-b]oxepin-7-ol
146293-93-8 [RN]
kahukuene A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 440.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±6.0 kJ/mol
Flash Point: 219.9±28.7 °C
Index of Refraction: 1.563
Molar Refractivity: 97.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 4980.41
ACD/KOC (pH 5.5): 15420.36
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 4980.41
ACD/KOC (pH 7.4): 15420.36
Polar Surface Area: 29 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 43.4±5.0 dyne/cm
Molar Volume: 298.4±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-008  (Modified Grain method)
    Subcooled liquid VP: 3.1E-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):  0.5029
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40066 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.274E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -6.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5642
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5238  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7065  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1225
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4266
 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):  4.13E-005 Pa (3.1E-007 mm Hg)
  Log Koa (Koawin est  ): 12.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0726 
       Octanol/air (Koa) model:  0.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.724 
       Mackay model           :  0.853 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.7322 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.313 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.788 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2833
      Log Koc:  3.452 

 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 = 3.265 (BCF = 1839)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.604E+005  hours   (1.918E+004 days)
    Half-Life from Model Lake : 5.023E+006  hours   (2.093E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       0.00771         2.37         1000       
   Water     3.19            4.32e+003    1000       
   Soil      75.3            8.64e+003    1000       
   Sediment  21.5            3.89e+004    0          
     Persistence Time: 7.76e+003 hr




                    

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