ChemSpider 2D Image | oppositol | C15H25BrO

oppositol

  • Molecular FormulaC15H25BrO
  • Average mass301.262 Da
  • Monoisotopic mass300.108856 Da
  • ChemSpider ID4954729
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(3S,3aS,4R,7S,7aS)-7-Brom-4,7a-dimethyl-3-(2-methyl-1-propen-1-yl)octahydro-1H-inden-4-ol [German] [ACD/IUPAC Name]
(3S,3aS,4R,7S,7aS)-7-Bromo-4,7a-dimethyl-3-(2-methyl-1-propen-1-yl)octahydro-1H-inden-4-ol [ACD/IUPAC Name]
(3S,3aS,4R,7S,7aS)-7-Bromo-4,7a-diméthyl-3-(2-méthyl-1-propén-1-yl)octahydro-1H-indén-4-ol [French] [ACD/IUPAC Name]
1H-Inden-4-ol, 7-bromooctahydro-4,7a-dimethyl-3-(2-methyl-1-propen-1-yl)-, (3S,3aS,4R,7S,7aS)- [ACD/Index Name]
oppositol
1H-Inden-4-ol, 7-bromooctahydro-4,7a-dimethyl-3-(2-methyl-1-propenyl)-, (3S-(3α,3aα,4β,7β,7aβ))-
50906-52-0 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 344.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 68.1±6.0 kJ/mol
Flash Point: 161.8±27.9 °C
Index of Refraction: 1.574
Molar Refractivity: 78.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2040.52
ACD/KOC (pH 5.5): 8141.60
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2040.52
ACD/KOC (pH 7.4): 8141.60
Polar Surface Area: 20 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 237.4±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-006  (Modified Grain method)
    Subcooled liquid VP: 1.59E-005 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):  1.806
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.816 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.036E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -3.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1901
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1381  (months      )
   Biowin4 (Primary Survey Model) :   3.1416  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1719
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2268
 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):  0.00212 Pa (1.59E-005 mm Hg)
  Log Koa (Koawin est  ): 8.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  0.000218 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0486 
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  0.0172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.5370 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.228 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0752 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1723
      Log Koc:  3.236 

 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 = 3.209 (BCF = 1617)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      308.8  hours   (12.87 days)
    Half-Life from Model Lake :       3514  hours   (146.4 days)

 Removal In Wastewater Treatment:
    Total removal:              80.10  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.37  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0109          0.507        1000       
   Water     8.33            1.44e+003    1000       
   Soil      61.4            2.88e+003    1000       
   Sediment  30.2            1.3e+004     0          
     Persistence Time: 2.25e+003 hr




                    

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