ChemSpider 2D Image | 2,3,4-Trichloro-1-butene | C4H5Cl3

2,3,4-Trichloro-1-butene

  • Molecular FormulaC4H5Cl3
  • Average mass159.441 Da
  • Monoisotopic mass157.945679 Da
  • ChemSpider ID16159

More details:






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

1-Butene, 2,3,4-trichloro- [ACD/Index Name]
2,3,4-Trichlor-1-buten [German] [ACD/IUPAC Name]
2,3,4-Trichloro-1-butene [ACD/IUPAC Name]
2,3,4-Trichloro-1-butène [French] [ACD/IUPAC Name]
2,3,4-Trichlorobut-1-ene
219-397-9 [EINECS]
2431-50-7 [RN]
142888-86-6 [RN]
2,3,4-Trichlorobutene-1
3-01-00-00725 [Beilstein]
More...

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

46L30TX16V [DBID]
UNII:46L30TX16V [DBID]
BRN 1745897 [DBID]
HSDB 5878 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 174.6±30.0 °C at 760 mmHg
Vapour Pressure: 1.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.4±3.0 kJ/mol
Flash Point: 91.7±20.2 °C
Index of Refraction: 1.471
Molar Refractivity: 34.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 88.03
ACD/KOC (pH 5.5): 858.19
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 88.03
ACD/KOC (pH 7.4): 858.19
Polar Surface Area: 0 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 124.0±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  150.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -52.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  155 deg C
    VP  (exp database):  1.88E+00 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  156.2
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  240.83 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 :   1.15E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.271E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -0.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3375
   Biowin2 (Non-Linear Model)     :   0.0081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3273  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3159  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2522
   Biowin6 (MITI Non-Linear Model):   0.0264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5052
 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):  251 Pa (1.88 mm Hg)
  Log Koa (Koawin est  ): 3.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-008 
       Octanol/air (Koa) model:  6.58E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.32E-007 
       Mackay model           :  9.57E-007 
       Octanol/air (Koa) model:  5.26E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1872 E-12 cm3/molecule-sec
      Half-Life =     0.956 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.473 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.162663 E-17 cm3/molecule-sec
      Half-Life =     7.045 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 6.95E-007 (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 = 1.684 (BCF = 48.31)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  0.0115 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.353  hours
    Half-Life from Model Lake :      120.6  hours   (5.026 days)

 Removal In Wastewater Treatment:
    Total removal:              82.28  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     3.72  percent
    Total to Air:               78.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.3            20.2         1000       
   Water     43.6            900          1000       
   Soil      44.9            1.8e+003     1000       
   Sediment  1.24            8.1e+003     0          
     Persistence Time: 182 hr




                    

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