ChemSpider 2D Image | (1S,2S,3R,4S)-3-{2-[(1R,3R,4S)-3-Bromo-4-hydroxy-4-methylcyclohexyl]-2-propen-1-yl}-4-isopropenyl-1-methyl-1,2-cyclohexanediol | C20H33BrO3

(1S,2S,3R,4S)-3-{2-[(1R,3R,4S)-3-Bromo-4-hydroxy-4-methylcyclohexyl]-2-propen-1-yl}-4-isopropenyl-1-methyl-1,2-cyclohexanediol

  • Molecular FormulaC20H33BrO3
  • Average mass401.378 Da
  • Monoisotopic mass400.161285 Da
  • ChemSpider ID9124635
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(1S,2S,3R,4S)-3-{2-[(1R,3R,4S)-3-Brom-4-hydroxy-4-methylcyclohexyl]-2-propen-1-yl}-4-isopropenyl-1-methyl-1,2-cyclohexandiol [German] [ACD/IUPAC Name]
(1S,2S,3R,4S)-3-{2-[(1R,3R,4S)-3-Bromo-4-hydroxy-4-methylcyclohexyl]-2-propen-1-yl}-4-isopropenyl-1-methyl-1,2-cyclohexanediol [ACD/IUPAC Name]
(1S,2S,3R,4S)-3-{2-[(1R,3R,4S)-3-Bromo-4-hydroxy-4-méthylcyclohexyl]-2-propén-1-yl}-4-isopropényl-1-méthyl-1,2-cyclohexanediol [French] [ACD/IUPAC Name]
1,2-Cyclohexanediol, 3-[2-[(1R,3R,4S)-3-bromo-4-hydroxy-4-methylcyclohexyl]-2-propen-1-yl]-1-methyl-4-(1-methylethenyl)-, (1S,2S,3R,4S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 475.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.2±6.0 kJ/mol
Flash Point: 241.5±28.7 °C
Index of Refraction: 1.545
Molar Refractivity: 101.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 648.33
ACD/KOC (pH 5.5): 3583.33
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 648.33
ACD/KOC (pH 7.4): 3583.33
Polar Surface Area: 61 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 322.2±3.0 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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-011  (Modified Grain method)
    Subcooled liquid VP: 6.37E-010 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):  0.05532
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.489E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -6.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3012
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0768  (months      )
   Biowin4 (Primary Survey Model) :   3.1266  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1474
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2502
 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):  8.49E-008 Pa (6.37E-010 mm Hg)
  Log Koa (Koawin est  ): 11.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.3 
       Octanol/air (Koa) model:  0.153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.925 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.3795 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.795 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2566
      Log Koc:  3.409 

 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 = 3.569 (BCF = 3706)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.625E+004  hours   (3594 days)
    Half-Life from Model Lake : 9.411E+005  hours   (3.921E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       0.0204          1.4          1000       
   Water     5.1             1.44e+003    1000       
   Soil      47.8            2.88e+003    1000       
   Sediment  47.1            1.3e+004     0          
     Persistence Time: 3.05e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form