Found 21 results

Search term: MF = 'C_{20}H_{35}BrO_{2}'
ChemSpider 2D Image | 14-bromoobtus-1-ene-3,11-diol | C20H35BrO2

14-bromoobtus-1-ene-3,11-diol

  • Molecular FormulaC20H35BrO2
  • Average mass387.395 Da
  • Monoisotopic mass386.182037 Da
  • ChemSpider ID10470539

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,4R)-4-{(2S)-4-[(1R,3R,6S)-3-Brom-6-hydroxy-2,2,6-trimethylcyclohexyl]-2-butanyl}-1-methyl-2-cyclohexen-1-ol [German] [ACD/IUPAC Name]
(1S,4R)-4-{(2S)-4-[(1R,3R,6S)-3-Bromo-6-hydroxy-2,2,6-trimethylcyclohexyl]-2-butanyl}-1-methyl-2-cyclohexen-1-ol [ACD/IUPAC Name]
(1S,4R)-4-{(2S)-4-[(1R,3R,6S)-3-Bromo-6-hydroxy-2,2,6-triméthylcyclohexyl]-2-butanyl}-1-méthyl-2-cyclohexén-1-ol [French] [ACD/IUPAC Name]
14-bromoobtus-1-ene-3,11-diol
2-Cyclohexen-1-ol, 4-[(1S)-3-[(1R,3R,6S)-3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl]-1-methylpropyl]-1-methyl-, (1S,4R)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 447.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 81.5±6.0 kJ/mol
Flash Point: 224.6±28.7 °C
Index of Refraction: 1.516
Molar Refractivity: 101.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.60
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 4385.66
ACD/KOC (pH 5.5): 14078.68
ACD/LogD (pH 7.4): 5.09
ACD/BCF (pH 7.4): 4385.66
ACD/KOC (pH 7.4): 14078.68
Polar Surface Area: 40 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 334.4±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) =  6.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-009  (Modified Grain method)
    Subcooled liquid VP: 2.98E-008 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):  0.00454
       log Kow used: 6.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77975 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 :   4.23E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.460E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.92  (KowWin est)
  Log Kaw used:  -4.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0348
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7356  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8639  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0380
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8280
 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):  3.97E-006 Pa (2.98E-008 mm Hg)
  Log Koa (Koawin est  ): 11.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.755 
       Octanol/air (Koa) model:  0.118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.904 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.5590 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.433 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): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1395
      Log Koc:  3.144 

 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 = 4.626 (BCF = 4.225e+004)
       log Kow used: 6.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2726  hours   (113.6 days)
    Half-Life from Model Lake : 2.991E+004  hours   (1246 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.01            2.56         1000       
   Water     0.844           4.32e+003    1000       
   Soil      42              8.64e+003    1000       
   Sediment  57.2            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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