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Search term: InChI=1/C3H4BrCl/c1-3(4)2-5/h1-2H2 (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | MFCD00039364 | C3H4BrCl

MFCD00039364

  • Molecular FormulaC3H4BrCl
  • Average mass155.421 Da
  • Monoisotopic mass153.918488 Da
  • ChemSpider ID77022

More details:

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

16400-63-8 [RN]
1-Propene, 2-bromo-3-chloro- [ACD/Index Name]
240-452-8 [EINECS]
2-Brom-3-chlor-1-propen [German] [ACD/IUPAC Name]
2-Bromo-3-chloro-1-propene [ACD/IUPAC Name]
2-Bromo-3-chloro-1-propène [French] [ACD/IUPAC Name]
2-Bromo-3-chloroprop-1-ene
2-Bromo-3-chloropropene
MFCD00039364
[16400-63-8] [RN]
More...

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

679844_ALDRICH [DBID]
CCRIS 6713 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 126.1±23.0 °C at 760 mmHg
Vapour Pressure: 14.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.9±3.0 kJ/mol
Flash Point: 29.5±12.7 °C
Index of Refraction: 1.488
Molar Refractivity: 28.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.68
ACD/KOC (pH 5.5): 544.97
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.68
ACD/KOC (pH 7.4): 544.97
Polar Surface Area: 0 Å2
Polarizability: 11.1±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 97.5±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  133.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.72  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  741.3
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2256.2 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 :   6.79E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.406E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -0.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5160
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7115  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5583  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4094
   Biowin6 (MITI Non-Linear Model):   0.0648
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0595
 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):  1.07E+003 Pa (8.06 mm Hg)
  Log Koa (Koawin est  ): 2.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.79E-009 
       Octanol/air (Koa) model:  1.89E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-007 
       Mackay model           :  2.23E-007 
       Octanol/air (Koa) model:  1.51E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5116 E-12 cm3/molecule-sec
      Half-Life =     1.018 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.211 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.022050 E-17 cm3/molecule-sec
      Half-Life =    51.973 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.62E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.7
      Log Koc:  1.831 

 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 = 1.091 (BCF = 12.32)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.00679 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.38  hours
    Half-Life from Model Lake :      119.6  hours   (4.983 days)

 Removal In Wastewater Treatment:
    Total removal:              73.01  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.26  percent
    Total to Air:               71.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       16.6            24           1000       
   Water     61.4            900          1000       
   Soil      21.6            1.8e+003     1000       
   Sediment  0.376           8.1e+003     0          
     Persistence Time: 131 hr

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