ChemSpider 2D Image | Isopropyl 4-chloro-3-oxobutanoate | C7H11ClO3

Isopropyl 4-chloro-3-oxobutanoate

  • Molecular FormulaC7H11ClO3
  • Average mass178.613 Da
  • Monoisotopic mass178.039673 Da
  • ChemSpider ID2074457

More details:

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

1-Methylethyl 4-chloro-3-oxobutanoate
274-781-3 [EINECS]
4-Chloro-3-oxobutanoate d'isopropyle [French] [ACD/IUPAC Name]
70697-72-2 [RN]
Butanoic acid, 4-chloro-3-oxo-, 1-methylethyl ester [ACD/Index Name]
Isopropyl 4-chloro-3-oxobutanoate [ACD/IUPAC Name]
Isopropyl-4-chlor-3-oxobutanoat [German] [ACD/IUPAC Name]
4-Chloro-3-oxo-butyric acid isopropyl ester
Butanoic acid,4-chloro-3-oxo-, 1-methylethyl ester
isopropyl 2-chloroacetoacetate
More...

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

ZINC02169252 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 217.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.4±3.0 kJ/mol
Flash Point: 84.8±19.4 °C
Index of Refraction: 1.438
Molar Refractivity: 41.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 5.41
ACD/KOC (pH 5.5): 116.58
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 5.41
ACD/KOC (pH 7.4): 116.50
Polar Surface Area: 43 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 156.4±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) =  0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0773  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.227e+004
       log Kow used: 0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39926 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.32E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.158E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.47  (KowWin est)
  Log Kaw used:  -5.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7321
   Biowin2 (Non-Linear Model)     :   0.9043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7490  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6962  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6923
   Biowin6 (MITI Non-Linear Model):   0.6916
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3284
 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):  9.73 Pa (0.073 mm Hg)
  Log Koa (Koawin est  ): 5.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.08E-007 
       Octanol/air (Koa) model:  2.42E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.11E-005 
       Mackay model           :  2.47E-005 
       Octanol/air (Koa) model:  1.94E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9219 E-12 cm3/molecule-sec
      Half-Life =     2.727 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.727 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.79E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.049E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.810  days   
  Kb Half-Life at pH 7:     198.099  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.47 (estimated)

 Volatilization from Water:
    Henry LC:  7.32E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.069E+004  hours   (445.5 days)
    Half-Life from Model Lake : 1.167E+005  hours   (4864 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.791           65.4         1000       
   Water     46.6            900          1000       
   Soil      52.5            1.8e+003     1000       
   Sediment  0.0921          8.1e+003     0          
     Persistence Time: 840 hr

Click to predict properties on the Chemicalize site


Advertisement