ChemSpider 2D Image | (1R,3S,6S,8R,11R)-8-Bromo-3,7,7-trimethyltetracyclo[4.4.2.0~1,6~.0~3,11~]dodecan-4-one | C15H21BrO

(1R,3S,6S,8R,11R)-8-Bromo-3,7,7-trimethyltetracyclo[4.4.2.01,6.03,11]dodecan-4-one

  • Molecular FormulaC15H21BrO
  • Average mass297.231 Da
  • Monoisotopic mass296.077576 Da
  • ChemSpider ID10478423
  • defined stereocentres - 4 of 5 defined stereocentres


More details:






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

(1R,3S,6S,8R,11R)-8-Brom-3,7,7-trimethyltetracyclo[4.4.2.01,6.03,11]dodecan-4-on [German] [ACD/IUPAC Name]
(1R,3S,6S,8R,11R)-8-Bromo-3,7,7-trimethyltetracyclo[4.4.2.01,6.03,11]dodecan-4-one [ACD/IUPAC Name]
(1R,3S,6S,8R,11R)-8-Bromo-3,7,7-triméthyltétracyclo[4.4.2.01,6.03,11]dodécan-4-one [French] [ACD/IUPAC Name]
1,4a:2,8a-Dimethanonaphthalen-3(4H)-one, 6-bromohexahydro-2,5,5-trimethyl-, (1R,2S,4aS,6R,8aR)- [ACD/Index Name]
aplydactone

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

Density: 1.4±0.1 g/cm3
Boiling Point: 357.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 36.9±10.5 °C
Index of Refraction: 1.579
Molar Refractivity: 71.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 287.42
ACD/KOC (pH 5.5): 2001.74
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 287.42
ACD/KOC (pH 7.4): 2001.74
Polar Surface Area: 17 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 44.1±5.0 dyne/cm
Molar Volume: 214.2±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000157  (Modified Grain method)
    Subcooled liquid VP: 0.00118 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):  10.75
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6873 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.52E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.731E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -3.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1695
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6981  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8168  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4346
   Biowin6 (MITI Non-Linear Model):   0.0381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2935
 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):  0.157 Pa (0.00118 mm Hg)
  Log Koa (Koawin est  ): 7.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-005 
       Octanol/air (Koa) model:  2.74E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000688 
       Mackay model           :  0.00152 
       Octanol/air (Koa) model:  0.000219 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3625 E-12 cm3/molecule-sec
      Half-Life =     1.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.386 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3343
      Log Koc:  3.524 

 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 = 2.066 (BCF = 116.4)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  8.52E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      120.4  hours   (5.018 days)
    Half-Life from Model Lake :       1459  hours   (60.78 days)

 Removal In Wastewater Treatment:
    Total removal:              15.62  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.01  percent
    Total to Air:                0.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.229           24.8         1000       
   Water     7.05            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  0.986           3.89e+004    0          
     Persistence Time: 4.12e+003 hr




                    

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