ChemSpider 2D Image | tert-Butyl 2-chloroacrylate | C7H11ClO2

tert-Butyl 2-chloroacrylate

  • Molecular FormulaC7H11ClO2
  • Average mass162.614 Da
  • Monoisotopic mass162.044754 Da
  • ChemSpider ID2342523

More details:

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

1,1-Dimethylethyl 2-chloro-2-propenoate
2-Chloroacrylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl 2-chloroacrylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-2-chloracrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 2-chloro-, 1,1-dimethylethyl ester [ACD/Index Name]
72088-85-8 [RN]
tert-Butyl 2-chloroacrylate
tert-Butyl α-chloroacrylate
ACRYLIC ACID 2-CHLORO-,TERT-BUTYL ESTER

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

Density: 1.1±0.1 g/cm3
Boiling Point: 180.1±13.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.6±3.0 kJ/mol
Flash Point: 67.2±15.3 °C
Index of Refraction: 1.441
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.82
ACD/KOC (pH 5.5): 477.57
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.82
ACD/KOC (pH 7.4): 477.57
Polar Surface Area: 26 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 153.9±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  151.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  415
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1160.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.908E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -2.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5490
   Biowin2 (Non-Linear Model)     :   0.7691
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5947  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5880  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6544
   Biowin6 (MITI Non-Linear Model):   0.5380
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2733
 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):  451 Pa (3.38 mm Hg)
  Log Koa (Koawin est  ): 4.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.66E-009 
       Octanol/air (Koa) model:  1.46E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.4E-007 
       Mackay model           :  5.33E-007 
       Octanol/air (Koa) model:  1.17E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2797 E-12 cm3/molecule-sec
      Half-Life =     2.499 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.991 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.025025 E-17 cm3/molecule-sec
      Half-Life =    45.794 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.86E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.25
      Log Koc:  1.615 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.226E-003  L/mol-sec
  Kb Half-Life at pH 8:      17.914  years  
  Kb Half-Life at pH 7:     179.140  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.288 (BCF = 19.43)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  0.000156 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.087  hours
    Half-Life from Model Lake :      173.3  hours   (7.222 days)

 Removal In Wastewater Treatment:
    Total removal:              10.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.09  percent
    Total to Air:                7.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.52            56.9         1000       
   Water     19.4            900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  0.184           8.1e+003     0          
     Persistence Time: 705 hr

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