ChemSpider 2D Image | Methyl 4-chloro-2-butynoate | C5H5ClO2

Methyl 4-chloro-2-butynoate

  • Molecular FormulaC5H5ClO2
  • Average mass132.545 Da
  • Monoisotopic mass131.997803 Da
  • ChemSpider ID164314

More details:






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

2-Butynoic acid, 4-chloro-, methyl ester [ACD/Index Name]
4-Chloro-2-butynoate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-chloro-2-butynoate [ACD/IUPAC Name]
Methyl 4-chlorobut-2-ynoate
Methyl-4-chlor-2-butinoat [German] [ACD/IUPAC Name]
41658-12-2 [RN]
5408-58-2 [RN]
Chlorotetrolic acid methyl ester
Methyl chlorotetrolate
Methyl-4-chloro-2-butynoate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 191.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.8±3.0 kJ/mol
Flash Point: 84.7±21.6 °C
Index of Refraction: 1.459
Molar Refractivity: 29.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.30
ACD/KOC (pH 5.5): 184.71
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.30
ACD/KOC (pH 7.4): 184.71
Polar Surface Area: 26 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 109.2±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  178.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.549e+004
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17218 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.171E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -3.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7472
   Biowin2 (Non-Linear Model)     :   0.9662
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8733  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7849  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7125
   Biowin6 (MITI Non-Linear Model):   0.7221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9397
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  126 Pa (0.942 mm Hg)
  Log Koa (Koawin est  ): 4.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E-008 
       Octanol/air (Koa) model:  4.06E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.63E-007 
       Mackay model           :  1.91E-006 
       Octanol/air (Koa) model:  3.24E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7545 E-12 cm3/molecule-sec
      Half-Life =     1.379 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.552 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.002700 E-17 cm3/molecule-sec
      Half-Life =   424.444 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.39E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.85
      Log Koc:  1.339 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.042E-001  L/mol-sec
  Kb Half-Life at pH 8:      15.910  days   
  Kb Half-Life at pH 7:     159.104  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      59.79  hours   (2.491 days)
    Half-Life from Model Lake :      748.8  hours   (31.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.65            33           1000       
   Water     44.1            360          1000       
   Soil      52.2            720          1000       
   Sediment  0.0866          3.24e+003    0          
     Persistence Time: 342 hr




                    

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