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Search term: 10493-44-4 (Found by approved synonym)
ChemSpider 2D Image | 4-Bromo-1,1,2-trifluoro-1-butene | C4H4BrF3

4-Bromo-1,1,2-trifluoro-1-butene

  • Molecular FormulaC4H4BrF3
  • Average mass188.974 Da
  • Monoisotopic mass187.944839 Da
  • ChemSpider ID59711

More details:

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

10493-44-4 [RN]
1-Butene, 4-bromo-1,1,2-trifluoro- [ACD/Index Name]
234-019-2 [EINECS]
4-Brom-1,1,2-trifluor-1-buten [German] [ACD/IUPAC Name]
4-Bromo-1,1,2-trifluoro-1-butene [ACD/IUPAC Name]
4-Bromo-1,1,2-trifluoro-1-butène [French] [ACD/IUPAC Name]
4-Bromo-1,1,2-trifluorobut-1-ene
[10493-44-4] [RN]
10493-43-3 [RN]
3,4,4-Trifluorobut-3-en-1-yl bromide
More...

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

MFCD00039274 [DBID]
443743_ALDRICH [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: 99.5±35.0 °C at 760 mmHg
Vapour Pressure: 43.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.5±3.0 kJ/mol
Flash Point: 2.4±21.8 °C
Index of Refraction: 1.402
Molar Refractivity: 28.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 69.83
ACD/KOC (pH 5.5): 727.06
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 69.83
ACD/KOC (pH 7.4): 727.06
Polar Surface Area: 0 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 21.1±3.0 dyne/cm
Molar Volume: 117.3±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  103.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -81.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  37.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  335.8
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  967.89 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.792E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  0.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6114
   Biowin2 (Non-Linear Model)     :   0.0160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8105  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3977
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2471
 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):  4.77E+003 Pa (35.8 mm Hg)
  Log Koa (Koawin est  ): 1.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.28E-010 
       Octanol/air (Koa) model:  2E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.27E-008 
       Mackay model           :  5.03E-008 
       Octanol/air (Koa) model:  1.6E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7700 E-12 cm3/molecule-sec
      Half-Life =     6.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    72.514 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.072800 E-17 cm3/molecule-sec
      Half-Life =    15.742 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.65E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  380.8
      Log Koc:  2.581 

 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 = 1.257 (BCF = 18.07)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.104 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.411  hours
    Half-Life from Model Lake :      130.7  hours   (5.444 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.59  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.10  percent
    Total to Air:               96.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       42.8            105          1000       
   Water     53.7            360          1000       
   Soil      3.1             720          1000       
   Sediment  0.399           3.24e+003    0          
     Persistence Time: 115 hr

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