ChemSpider 2D Image | (1R,2R,4R)-2-Bromo-1-chloro-4-[(E)-2-chlorovinyl]-1-methyl-5-methylenecyclohexane | C10H13BrCl2

(1R,2R,4R)-2-Bromo-1-chloro-4-[(E)-2-chlorovinyl]-1-methyl-5-methylenecyclohexane

  • Molecular FormulaC10H13BrCl2
  • Average mass284.020 Da
  • Monoisotopic mass281.957764 Da
  • ChemSpider ID4945328
  • 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

(1R,2R,4R)-2-Brom-1-chlor-4-[(E)-2-chlorvinyl]-1-methyl-5-methylencyclohexan [German] [ACD/IUPAC Name]
(1R,2R,4R)-2-Bromo-1-chloro-4-[(E)-2-chlorovinyl]-1-methyl-5-methylenecyclohexane [ACD/IUPAC Name]
(1R,2R,4R)-2-Bromo-1-chloro-4-[(E)-2-chlorovinyl]-1-méthyl-5-méthylènecyclohexane [French] [ACD/IUPAC Name]
Cyclohexane, 2-bromo-1-chloro-4-[(E)-2-chloroethenyl]-1-methyl-5-methylene-, (1R,2R,4R)- [ACD/Index Name]
66321-25-3 [RN]
Cyclohexane, 2-bromo-1-chloro-4-(2-chloroethenyl)-1-methyl-5-methylene-, (1R-(1α,2α,4α(E)))-
Plocamadiene A

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

Density: 1.4±0.1 g/cm3
Boiling Point: 301.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.9±3.0 kJ/mol
Flash Point: 170.1±18.0 °C
Index of Refraction: 1.538
Molar Refractivity: 63.1±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1430.79
ACD/KOC (pH 5.5): 6314.79
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1430.79
ACD/KOC (pH 7.4): 6314.79
Polar Surface Area: 0 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 36.7±5.0 dyne/cm
Molar Volume: 201.9±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00364  (Modified Grain method)
    Subcooled liquid VP: 0.00823 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):  0.2409
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1744 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.96E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.647E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -0.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1594
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0420  (months      )
   Biowin4 (Primary Survey Model) :   3.1187  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1232
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2968
 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):  1.1 Pa (0.00823 mm Hg)
  Log Koa (Koawin est  ): 6.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73E-006 
       Octanol/air (Koa) model:  3.15E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.87E-005 
       Mackay model           :  0.000219 
       Octanol/air (Koa) model:  2.52E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.8968 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  69.4928 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.890 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.847 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.281331 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.362663 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    21.465 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    20.184 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6281
      Log Koc:  3.798 

 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 = 3.628 (BCF = 4243)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.00796 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.844  hours
    Half-Life from Model Lake :      161.4  hours   (6.726 days)

 Removal In Wastewater Treatment:
    Total removal:              92.14  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    80.96  percent
    Total to Air:               10.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0964          3.21         1000       
   Water     3.51            1.44e+003    1000       
   Soil      58.8            2.88e+003    1000       
   Sediment  37.6            1.3e+004     0          
     Persistence Time: 2.28e+003 hr




                    

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