ChemSpider 2D Image | (4R,6E)-6-[(3S,4S)-4-Bromo-3-chloro-4-methylcyclohexylidene]-2-methyl-2-hepten-4-ol | C15H24BrClO

(4R,6E)-6-[(3S,4S)-4-Bromo-3-chloro-4-methylcyclohexylidene]-2-methyl-2-hepten-4-ol

  • Molecular FormulaC15H24BrClO
  • Average mass335.707 Da
  • Monoisotopic mass334.069885 Da
  • ChemSpider ID2300019

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4R,6E)-6-[(3S,4S)-4-Brom-3-chlor-4-methylcyclohexyliden]-2-methyl-2-hepten-4-ol [German] [ACD/IUPAC Name]
(4R,6E)-6-[(3S,4S)-4-Bromo-3-chloro-4-methylcyclohexylidene]-2-methyl-2-hepten-4-ol [ACD/IUPAC Name]
(4R,6E)-6-[(3S,4S)-4-Bromo-3-chloro-4-méthylcyclohexylidène]-2-méthyl-2-heptén-4-ol [French] [ACD/IUPAC Name]
2-Hepten-4-ol, 6-[(3S,4S)-4-bromo-3-chloro-4-methylcyclohexylidene]-2-methyl-, (4R,6E)- [ACD/Index Name]
119736-69-5 [RN]
2-Hepten-4-ol, 6-(4-bromo-3-chloro-4-methylcyclohexylidene)-2-methyl-, (3S-(1E(R*),3α,4β))-
2-Hepten-4-ol,6-[(3S,4S)-4-bromo-3-chloro-4-methylcyclohexylidene]-2-methyl-, (4S,6E)-
Peurtitol B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 402.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.6±6.0 kJ/mol
Flash Point: 197.3±28.7 °C
Index of Refraction: 1.530
Molar Refractivity: 82.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6220.95
ACD/KOC (pH 5.5): 18081.48
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6220.95
ACD/KOC (pH 7.4): 18081.48
Polar Surface Area: 20 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 38.5±5.0 dyne/cm
Molar Volume: 267.4±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) =  6.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-007  (Modified Grain method)
    Subcooled liquid VP: 1.82E-006 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):  0.1218
       log Kow used: 6.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1019 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 :   3.24E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.994E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.21  (KowWin est)
  Log Kaw used:  -3.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4050
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2609  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1182
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1268
 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):  0.000243 Pa (1.82E-006 mm Hg)
  Log Koa (Koawin est  ): 10.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0124 
       Octanol/air (Koa) model:  0.00301 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.309 
       Mackay model           :  0.497 
       Octanol/air (Koa) model:  0.194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.6252 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.000000 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.124 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.403 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2985
      Log Koc:  3.475 

 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 = 4.081 (BCF = 1.204e+004)
       log Kow used: 6.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        333  hours   (13.87 days)
    Half-Life from Model Lake :       3786  hours   (157.7 days)

 Removal In Wastewater Treatment:
    Total removal:              92.87  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.09  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       0.00271         0.148        1000       
   Water     3.33            900          1000       
   Soil      33              1.8e+003     1000       
   Sediment  63.7            8.1e+003     0          
     Persistence Time: 2.63e+003 hr

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