ChemSpider 2D Image | AK5110000 | C6H9ClO3

AK5110000

  • Molecular FormulaC6H9ClO3
  • Average mass164.587 Da
  • Monoisotopic mass164.024017 Da
  • ChemSpider ID62690

More details:

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

211-317-0 [EINECS]
2-Chloroacetoacetic acid ethyl ester
4-03-00-01550 [Beilstein]
4-Chloro-3-oxobutanoate d'éthyle [French] [ACD/IUPAC Name]
609-15-4 [RN]
638-07-3 [RN]
AK5110000
Butanoic acid, 4-chloro-3-oxo-, ethyl ester [ACD/Index Name]
Butanoic acid, 4-chloro-3-oxo-ethylester
Ethyl 2-Chloroacetoacetate
More...

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

5AE82250CM [DBID]
MFCD00000939 [DBID]
180769_ALDRICH [DBID]
22813_FLUKA [DBID]
BRN 1761275 [DBID]
CCRIS 6791 [DBID]
ghl.PDMitscherleg0.842 [DBID]
NSC5728 [DBID]
UNII:5AE82250CM [DBID]
ZINC01845882 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 235.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.2±3.0 kJ/mol
Flash Point: 96.7±0.0 °C
Index of Refraction: 1.436
Molar Refractivity: 36.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 2.88
ACD/KOC (pH 5.5): 74.31
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.87
ACD/KOC (pH 7.4): 73.81
Polar Surface Area: 43 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 139.6±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) =  0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.114  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -8 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.901e+004
       log Kow used: 0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75598 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.184E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.05  (KowWin est)
  Log Kaw used:  -5.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7388
   Biowin2 (Non-Linear Model)     :   0.9202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7800  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7164  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8337
   Biowin6 (MITI Non-Linear Model):   0.8485
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5998
 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):  14.1 Pa (0.106 mm Hg)
  Log Koa (Koawin est  ): 5.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-007 
       Octanol/air (Koa) model:  1.22E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.67E-006 
       Mackay model           :  1.7E-005 
       Octanol/air (Koa) model:  9.77E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1450 E-12 cm3/molecule-sec
      Half-Life =     4.986 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    59.837 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.23E-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 :  5.388E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.890  days   
  Kb Half-Life at pH 7:     148.896  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.05 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.361E+004  hours   (567 days)
    Half-Life from Model Lake : 1.486E+005  hours   (6190 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.09            120          1000       
   Water     39.8            360          1000       
   Soil      59.1            720          1000       
   Sediment  0.0735          3.24e+003    0          
     Persistence Time: 525 hr

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