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

1,2,4-Trichloro-2-butene

  • Molecular FormulaC4H5Cl3
  • Average mass159.441 Da
  • Monoisotopic mass157.945679 Da
  • ChemSpider ID4938507

  • Double-bond stereo - Double-bond stereo

More details:

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

1,2,4-Trichlorobut-2-ene
(2Z)-1,2,4-Trichlor-2-buten [German] [ACD/IUPAC Name]
(2Z)-1,2,4-Trichloro-2-butene [ACD/IUPAC Name]
(2Z)-1,2,4-Trichloro-2-butène [French] [ACD/IUPAC Name]
1,2,4-Trichloro-2-butene [ACD/IUPAC Name]
2-Butene, 1,2,4-trichloro-, (2Z)- [ACD/Index Name]
1,2,4-Trichlorobutene-2
2431-54-1 [RN]
2-Butene, 1,2,4-trichloro- [ACD/Index Name]
3-01-00-00744 [Beilstein]

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

BRN 1740301 [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: 189.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.8±3.0 kJ/mol
Flash Point: 105.5±20.2 °C
Index of Refraction: 1.485
Molar Refractivity: 35.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 68.47
ACD/KOC (pH 5.5): 716.92
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 68.47
ACD/KOC (pH 7.4): 716.92
Polar Surface Area: 0 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 122.1±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -37.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.819  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  67-69 @ 10 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  157.8
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  307.25 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 :   1.35E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.089E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -0.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.348
      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)    :   0.3461
   Biowin6 (MITI Non-Linear Model):   0.0428
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7706
 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):  99.3 Pa (0.745 mm Hg)
  Log Koa (Koawin est  ): 3.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02E-008 
       Octanol/air (Koa) model:  5.47E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.09E-006 
       Mackay model           :  2.42E-006 
       Octanol/air (Koa) model:  4.38E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2505 E-12 cm3/molecule-sec
      Half-Life =     0.951 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.409 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.020270 E-17 cm3/molecule-sec
      Half-Life =    56.536 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.75E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  241.3
      Log Koc:  2.382 

 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 = 1.680 (BCF = 47.88)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.0135 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.343  hours
    Half-Life from Model Lake :      120.5  hours   (5.022 days)

 Removal In Wastewater Treatment:
    Total removal:              84.44  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     3.57  percent
    Total to Air:               80.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.9            22.4         1000       
   Water     46.3            900          1000       
   Soil      40.5            1.8e+003     1000       
   Sediment  1.29            8.1e+003     0          
     Persistence Time: 171 hr

Click to predict properties on the Chemicalize site


Advertisement