ChemSpider 2D Image | (3R,6S,8S,9S)-8-Bromo-3,7,7-trimethyl-11-methylenespiro[5.5]undec-1-ene-3,9-diol | C15H23BrO2

(3R,6S,8S,9S)-8-Bromo-3,7,7-trimethyl-11-methylenespiro[5.5]undec-1-ene-3,9-diol

  • Molecular FormulaC15H23BrO2
  • Average mass315.246 Da
  • Monoisotopic mass314.088135 Da
  • ChemSpider ID9144287

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3R,6S,8S,9S)-8-Brom-3,7,7-trimethyl-11-methylenspiro[5.5]undec-1-en-3,9-diol [German] [ACD/IUPAC Name]
(3R,6S,8S,9S)-8-Bromo-3,7,7-trimethyl-11-methylenespiro[5.5]undec-1-ene-3,9-diol [ACD/IUPAC Name]
(3R,6S,8S,9S)-8-Bromo-3,7,7-triméthyl-11-méthylènespiro[5.5]undéc-1-ène-3,9-diol [French] [ACD/IUPAC Name]
Spiro[5.5]undec-1-ene-3,9-diol, 8-bromo-3,7,7-trimethyl-11-methylene-, (3R,6S,8S,9S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 401.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.5±6.0 kJ/mol
Flash Point: 196.9±28.7 °C
Index of Refraction: 1.567
Molar Refractivity: 77.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 152.33
ACD/KOC (pH 5.5): 1270.73
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 152.33
ACD/KOC (pH 7.4): 1270.73
Polar Surface Area: 40 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 45.2±5.0 dyne/cm
Molar Volume: 237.7±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.3E-008  (Modified Grain method)
    Subcooled liquid VP: 7.53E-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):  1.358
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  115.72 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.01E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.924E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -5.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1582
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0551  (months      )
   Biowin4 (Primary Survey Model) :   3.0974  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3451
   Biowin6 (MITI Non-Linear Model):   0.0133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4887
 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):  0.0001 Pa (7.53E-007 mm Hg)
  Log Koa (Koawin est  ): 9.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0299 
       Octanol/air (Koa) model:  0.00226 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.519 
       Mackay model           :  0.705 
       Octanol/air (Koa) model:  0.153 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.5223 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.065 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.612 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.21
      Log Koc:  1.904 

 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 = 2.786 (BCF = 611.6)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  9.01E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.154E+004  hours   (480.8 days)
    Half-Life from Model Lake :  1.26E+005  hours   (5251 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.0437          1.93         1000       
   Water     11.3            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  11.9            1.3e+004     0          
     Persistence Time: 1.92e+003 hr

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