Found 27 results

Search term: MF = 'C_{10}H_{14}Br_{2}Cl_{2}'
ChemSpider 2D Image | (4S,6R)-6-Bromo-1-(2-bromo-1-chloroethyl)-4-chloro-5,5-dimethylcyclohexene | C10H14Br2Cl2

(4S,6R)-6-Bromo-1-(2-bromo-1-chloroethyl)-4-chloro-5,5-dimethylcyclohexene

  • Molecular FormulaC10H14Br2Cl2
  • Average mass364.932 Da
  • Monoisotopic mass361.883911 Da
  • ChemSpider ID10260864

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(4S,6R)-6-Brom-1-(2-brom-1-chlorethyl)-4-chlor-5,5-dimethylcyclohexen [German] [ACD/IUPAC Name]
(4S,6R)-6-Bromo-1-(2-bromo-1-chloroethyl)-4-chloro-5,5-dimethylcyclohexene [ACD/IUPAC Name]
(4S,6R)-6-Bromo-1-(2-bromo-1-chloroéthyl)-4-chloro-5,5-diméthylcyclohexène [French] [ACD/IUPAC Name]
Cyclohexene, 6-bromo-1-(2-bromo-1-chloroethyl)-4-chloro-5,5-dimethyl-, (4S,6R)- [ACD/Index Name]
1,8-dibromo-2,6-dichloro-3-ochtodene

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

Density: 1.7±0.1 g/cm3
Boiling Point: 327.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 192.4±18.0 °C
Index of Refraction: 1.557
Molar Refractivity: 71.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2570.17
ACD/KOC (pH 5.5): 9603.87
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2570.17
ACD/KOC (pH 7.4): 9603.87
Polar Surface Area: 0 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 41.1±5.0 dyne/cm
Molar Volume: 220.7±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) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.09E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000435 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):  0.05131
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49758 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 :   7.12E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.507E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -1.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0748
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8921  (months      )
   Biowin4 (Primary Survey Model) :   3.0373  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0599
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7771
 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):  0.058 Pa (0.000435 mm Hg)
  Log Koa (Koawin est  ): 7.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17E-005 
       Octanol/air (Koa) model:  5.83E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00186 
       Mackay model           :  0.00412 
       Octanol/air (Koa) model:  0.000467 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.0809 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.418 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): 0.00299 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.073E+004
      Log Koc:  4.031 

 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 = 3.800 (BCF = 6315)
       log Kow used: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  0.000712 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3.52  hours
    Half-Life from Model Lake :      198.6  hours   (8.274 days)

 Removal In Wastewater Treatment:
    Total removal:              91.50  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.91  percent
    Total to Air:                0.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0128          0.565        1000       
   Water     3.06            1.44e+003    1000       
   Soil      49.4            2.88e+003    1000       
   Sediment  47.6            1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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