ChemSpider 2D Image | 4-Chloro-3-oxo-2-butanyl isobutyl carbonate | C9H15ClO4

4-Chloro-3-oxo-2-butanyl isobutyl carbonate

  • Molecular FormulaC9H15ClO4
  • Average mass222.666 Da
  • Monoisotopic mass222.065887 Da
  • ChemSpider ID90488

More details:






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

4-Chlor-3-oxo-2-butanyl-isobutylcarbonat [German] [ACD/IUPAC Name]
4-Chloro-3-oxo-2-butanyl isobutyl carbonate [ACD/IUPAC Name]
Carbonate de 4-chloro-3-oxo-2-butanyle et d'isobutyle [French] [ACD/IUPAC Name]
Carbonic acid, 3-chloro-1-methyl-2-oxopropyl 2-methylpropyl ester [ACD/Index Name]
2-Iocbc
2-Isobutyl-3-oxo-4-chloro-2-butylcarbonate
81652-49-5 [RN]
carbonic acid, 3-chloro-1-methyl-2-oxopropyl 2-methylpropylester

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

NSC 336384 [DBID]
NSC336384 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 266.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 100.2±20.8 °C
Index of Refraction: 1.443
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 10.00
ACD/KOC (pH 5.5): 180.90
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 10.00
ACD/KOC (pH 7.4): 180.90
Polar Surface Area: 53 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 196.2±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00434  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1093
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4359.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.163E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -3.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5370
   Biowin2 (Non-Linear Model)     :   0.0788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5114  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4036  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1672
   Biowin6 (MITI Non-Linear Model):   0.0479
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0889
 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):  0.579 Pa (0.00434 mm Hg)
  Log Koa (Koawin est  ): 5.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.18E-006 
       Octanol/air (Koa) model:  1.02E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000187 
       Mackay model           :  0.000415 
       Octanol/air (Koa) model:  8.17E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6835 E-12 cm3/molecule-sec
      Half-Life =     1.392 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.705 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000301 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.23
      Log Koc:  1.615 

 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 = 0.638 (BCF = 4.344)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        272  hours   (11.33 days)
    Half-Life from Model Lake :       3092  hours   (128.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.61            33.4         1000       
   Water     36.1            900          1000       
   Soil      62.1            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 728 hr




                    

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