ChemSpider 2D Image | 2-Penten-4-yn-1-yl trichloroacetate | C7H5Cl3O2

2-Penten-4-yn-1-yl trichloroacetate

  • Molecular FormulaC7H5Cl3O2
  • Average mass227.472 Da
  • Monoisotopic mass225.935516 Da
  • ChemSpider ID462550

More details:

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

2-Penten-4-in-1-yl-trichloracetat [German] [ACD/IUPAC Name]
2-Penten-4-yn-1-yl trichloroacetate [ACD/IUPAC Name]
Acetic acid, 2,2,2-trichloro-, 2-penten-4-yn-1-yl ester [ACD/Index Name]
Trichloroacétate de 2-pentén-4-yn-1-yle [French] [ACD/IUPAC Name]
Trichloroacetic acid, pent-2-en-4-ynyl ester

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

Density: 1.4±0.1 g/cm3
Boiling Point: 269.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 111.8±26.3 °C
Index of Refraction: 1.523
Molar Refractivity: 48.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 98.01
ACD/KOC (pH 5.5): 926.77
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 98.01
ACD/KOC (pH 7.4): 926.77
Polar Surface Area: 26 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 159.1±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0365  (Modified Grain method)
    Subcooled liquid VP: 0.0505 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):  153.3
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  273.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.127E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -3.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2953
   Biowin2 (Non-Linear Model)     :   0.0316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1050  (months      )
   Biowin4 (Primary Survey Model) :   3.2932  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5118
   Biowin6 (MITI Non-Linear Model):   0.0674
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5087
 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):  6.73 Pa (0.0505 mm Hg)
  Log Koa (Koawin est  ): 6.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E-007 
       Octanol/air (Koa) model:  9.77E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.61E-005 
       Mackay model           :  3.56E-005 
       Octanol/air (Koa) model:  7.82E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.6062 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  89.4862 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.612 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.434 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.571750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.140500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.004 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.005 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 2.59E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  169.5
      Log Koc:  2.229 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.507E+003  L/mol-sec
  Kb Half-Life at pH 8:       2.563  minutes
  Kb Half-Life at pH 7:      25.630  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.384 (BCF = 24.21)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      281.9  hours   (11.74 days)
    Half-Life from Model Lake :       3201  hours   (133.4 days)

 Removal In Wastewater Treatment:
    Total removal:               4.03  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.74  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.107           3.02         1000       
   Water     18.5            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  0.242           1.3e+004     0          
     Persistence Time: 1.38e+003 hr

Click to predict properties on the Chemicalize site


Advertisement