Found 7 results

Search term: MF = 'C_{10}H_{16}BrCl_{3}'
ChemSpider 2D Image | 3-(Bromomethyl)-2,3,7-trichloro-7-methyl-1-octene | C10H16BrCl3

3-(Bromomethyl)-2,3,7-trichloro-7-methyl-1-octene

  • Molecular FormulaC10H16BrCl3
  • Average mass322.497 Da
  • Monoisotopic mass319.950104 Da
  • ChemSpider ID339291

More details:

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

1-Octene, 3-(bromomethyl)-2,3,7-trichloro-7-methyl- [ACD/Index Name]
3-(Brommethyl)-2,3,7-trichlor-7-methyl-1-octen [German] [ACD/IUPAC Name]
3-(Bromomethyl)-2,3,7-trichloro-7-methyl-1-octene [ACD/IUPAC Name]
3-(Bromométhyl)-2,3,7-trichloro-7-méthyl-1-octène [French] [ACD/IUPAC Name]

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

NCI60_024952 [DBID]
NSC670803 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 328.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 195.5±18.0 °C
Index of Refraction: 1.507
Molar Refractivity: 70.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 5.72
ACD/BCF (pH 5.5): 13106.55
ACD/KOC (pH 5.5): 30823.81
ACD/LogD (pH 7.4): 5.72
ACD/BCF (pH 7.4): 13106.55
ACD/KOC (pH 7.4): 30823.81
Polar Surface Area: 0 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 235.9±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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00485  (Modified Grain method)
    Subcooled liquid VP: 0.00939 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):  0.04264
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17339 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 :   7.23E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.827E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -0.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1542
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5717  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8091  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1988
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2805
 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):  1.25 Pa (0.00939 mm Hg)
  Log Koa (Koawin est  ): 6.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E-006 
       Octanol/air (Koa) model:  1.44E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.65E-005 
       Mackay model           :  0.000192 
       Octanol/air (Koa) model:  0.000115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4476 E-12 cm3/molecule-sec
      Half-Life =     0.859 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.311 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.025025 E-17 cm3/molecule-sec
      Half-Life =    45.794 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8435
      Log Koc:  3.926 

 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 = 4.103 (BCF = 1.268e+004)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.00723 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.978  hours
    Half-Life from Model Lake :      172.2  hours   (7.173 days)

 Removal In Wastewater Treatment:
    Total removal:              93.45  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    89.82  percent
    Total to Air:                2.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.126           20.2         1000       
   Water     1.09            4.32e+003    1000       
   Soil      52              8.64e+003    1000       
   Sediment  46.8            3.89e+004    0          
     Persistence Time: 7.82e+003 hr

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