ChemSpider 2D Image | 2,2,3,4,4-Pentachloro-3-butenoic acid | C4HCl5O2

2,2,3,4,4-Pentachloro-3-butenoic acid

  • Molecular FormulaC4HCl5O2
  • Average mass258.315 Da
  • Monoisotopic mass255.841919 Da
  • ChemSpider ID50020

More details:

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

2,2,3,4,4-Pentachlor-3-butensäure [German] [ACD/IUPAC Name]
2,2,3,4,4-Pentachloro-3-butenoic acid [ACD/IUPAC Name]
3-Butenoic acid, 2,2,3,4,4-pentachloro- [ACD/Index Name]
85743-61-9 [RN]
Acide 2,2,3,4,4-pentachloro-3-buténoïque [French] [ACD/IUPAC Name]
3-Butanoic acid, 2,2,3,4,4-pentachloro-
3-Butenoic acid, pentachloro-
MFCD01656460
Pentachloro-3-butenoic acid

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

BRN 1709422 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 274.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 56.5±6.0 kJ/mol
Flash Point: 120.0±27.3 °C
Index of Refraction: 1.576
Molar Refractivity: 46.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.06
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.69
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.63
Polar Surface Area: 37 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 139.4±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00139  (Modified Grain method)
    Subcooled liquid VP: 0.00417 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):  69.06
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  533.12 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.841E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -5.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0436
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9149  (months      )
   Biowin4 (Primary Survey Model) :   3.2041  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1979
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6153
 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):  0.556 Pa (0.00417 mm Hg)
  Log Koa (Koawin est  ): 9.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.4E-006 
       Octanol/air (Koa) model:  0.000434 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000195 
       Mackay model           :  0.000431 
       Octanol/air (Koa) model:  0.0335 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2942 E-12 cm3/molecule-sec
      Half-Life =     8.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    99.173 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000512 E-17 cm3/molecule-sec
      Half-Life =  2239.432 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000313 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.5
      Log Koc:  1.423 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.835E+004  hours   (1181 days)
    Half-Life from Model Lake : 3.094E+005  hours   (1.289E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.142           198          1000       
   Water     9.95            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.633           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

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