ChemSpider 2D Image | (+)-halomon | C10H15Br2Cl3

(+)-halomon

  • Molecular FormulaC10H15Br2Cl3
  • Average mass401.393 Da
  • Monoisotopic mass397.860596 Da
  • ChemSpider ID116941
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(+)-halomon
(+)-6-Bromo-3-bromomethyl-2,3,7-trichloro-7-methyl-1-octene
(3S,6R)-6-Brom-3-(brommethyl)-2,3,7-trichlor-7-methyl-1-octen [German] [ACD/IUPAC Name]
(3S,6R)-6-Bromo-3-(bromomethyl)-2,3,7-trichloro-7-methyl-1-octene [ACD/IUPAC Name]
(3S,6R)-6-Bromo-3-(bromométhyl)-2,3,7-trichloro-7-méthyl-1-octène [French] [ACD/IUPAC Name]
(3S,6R)-6-Bromo-3-(bromomethyl)-2,3,7-trichloro-7-methyloct-1-ene
1-Octene, 6-bromo-3-(bromomethyl)-2,3,7-trichloro-7-methyl-, (3S,6R)- [ACD/Index Name]
halomon
(3S,6R)-6-Bromo-3-bromomethyl-2,3,7-trichloro-7-methyl-oct-1-ene
(R-(R*,S*))-6-Bromo-3-(bromomethyl)-2,3,7-trichloro-7-methyl-1-octene
More...

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

NCI60_026040 [DBID]
NCIMech_000659 [DBID]
NSC 650893 [DBID]
NSC650893 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 380.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 224.6±18.0 °C
Index of Refraction: 1.536
Molar Refractivity: 77.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 5.74
ACD/BCF (pH 5.5): 13656.42
ACD/KOC (pH 5.5): 31744.04
ACD/LogD (pH 7.4): 5.74
ACD/BCF (pH 7.4): 13656.42
ACD/KOC (pH 7.4): 31744.04
Polar Surface Area: 0 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 249.5±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) =  6.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000317  (Modified Grain method)
    Subcooled liquid VP: 0.00113 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):  0.008316
       log Kow used: 6.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.059393 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 :   8.33E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.013E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.51  (KowWin est)
  Log Kaw used:  -1.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2379
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4263  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7307  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0392
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4477
 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):  0.151 Pa (0.00113 mm Hg)
  Log Koa (Koawin est  ): 7.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E-005 
       Octanol/air (Koa) model:  2.33E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000719 
       Mackay model           :  0.00159 
       Octanol/air (Koa) model:  0.00186 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0824 E-12 cm3/molecule-sec
      Half-Life =     0.965 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.582 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): 0.00115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.412E+004
      Log Koc:  4.150 

 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 = 4.311 (BCF = 2.046e+004)
       log Kow used: 6.51 (estimated)

 Volatilization from Water:
    Henry LC:  0.000833 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.453  hours
    Half-Life from Model Lake :      205.7  hours   (8.569 days)

 Removal In Wastewater Treatment:
    Total removal:              93.48  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.50  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.106           22.7         1000       
   Water     0.969           4.32e+003    1000       
   Soil      46.1            8.64e+003    1000       
   Sediment  52.9            3.89e+004    0          
     Persistence Time: 9.01e+003 hr




                    

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