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ChemSpider 2D Image | 1,1,2-Tribromo-3-chloro-1-propene | C3H2Br3Cl

1,1,2-Tribromo-3-chloro-1-propene

  • Molecular FormulaC3H2Br3Cl
  • Average mass313.213 Da
  • Monoisotopic mass309.739502 Da
  • ChemSpider ID139432

More details:

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

1,1,2-Tribrom-3-chlor-1-propen [German] [ACD/IUPAC Name]
1,1,2-Tribromo-3-chloro-1-propene [ACD/IUPAC Name]
1,1,2-Tribromo-3-chloro-1-propène [French] [ACD/IUPAC Name]
1-Propene, 1,1,2-tribromo-3-chloro- [ACD/Index Name]
83332-97-2 [RN]

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

Density: 2.6±0.1 g/cm3
Boiling Point: 204.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.3±3.0 kJ/mol
Flash Point: 92.1±16.0 °C
Index of Refraction: 1.635
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 613.06
ACD/KOC (pH 5.5): 3442.69
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 613.06
ACD/KOC (pH 7.4): 3442.69
Polar Surface Area: 0 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 122.2±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0112  (Modified Grain method)
    Subcooled liquid VP: 0.0133 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):  29.44
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  856.35 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 :   2.70E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.568E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -1.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3485
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4207  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4014  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1211
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.9247
 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):  1.77 Pa (0.0133 mm Hg)
  Log Koa (Koawin est  ): 4.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E-006 
       Octanol/air (Koa) model:  2.12E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.11E-005 
       Mackay model           :  0.000135 
       Octanol/air (Koa) model:  1.7E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8243 E-12 cm3/molecule-sec
      Half-Life =     5.863 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    70.358 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000432 E-17 cm3/molecule-sec
      Half-Life =  2651.670 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 9.82E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  206.4
      Log Koc:  2.315 

 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 = 1.593 (BCF = 39.14)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  0.00027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.644  hours
    Half-Life from Model Lake :        210  hours   (8.748 days)

 Removal In Wastewater Treatment:
    Total removal:              15.96  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     5.06  percent
    Total to Air:               10.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.68            140          1000       
   Water     14.8            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.322           8.1e+003     0          
     Persistence Time: 787 hr

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