ChemSpider 2D Image | ETHYL (4-CHLOROBENZOYL)ACETATE | C11H11ClO3

ETHYL (4-CHLOROBENZOYL)ACETATE

  • Molecular FormulaC11H11ClO3
  • Average mass226.656 Da
  • Monoisotopic mass226.039673 Da
  • ChemSpider ID91568

More details:

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

2881-63-2 [RN]
3-(4-Chlorophényl)-3-oxopropanoate d'éthyle [French] [ACD/IUPAC Name]
3-(4-chlorophenyl)-3-oxopropanoic acid ethyl ester
Benzenepropanoic acid, 4-chloro-β-oxo-, ethyl ester [ACD/Index Name]
ETHYL (4-CHLOROBENZOYL)ACETATE
ethyl 3-(4-Chloro-phenyl)-3-oxopropanoate
Ethyl 3-(4-chlorophenyl)-3-oxopropanoate [ACD/IUPAC Name]
Ethyl-3-(4-chlorphenyl)-3-oxopropanoat [German] [ACD/IUPAC Name]
MFCD00018713 [MDL number]
(3r,5as,6r,8as,9r,10r,12r,12ar)-decahydro-3,6,9-trimethyl-3,12-epoxy-12h-pyrano[4,3-j]-1,2-benzodioxepin-10-ol;(3r,5as,6r,8as,9r,10s,12r,12ar)-decahydro-3,6,9-trimethyl-3,12-epoxy-12h-pyrano[4,3-j]-1,2-benzodioxepin-10-ol;Dihydroarteminisin;Dihydroartemisin;(3R,5aS,6R,8aS,9R,10S,12R,12aR)-Decahydro-3,6,9-trimethyl- 3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-ol;Alaxin;b-Dihydroartemisinin;Cotecxin;Dihydroartemisinin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 406743 [DBID]
559210_ALDRICH [DBID]
AI3-05833 [DBID]
CCRIS 4693 [DBID]
NSC406743 [DBID]
ZINC01599413 [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: 314.1±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 128.2±19.9 °C
Index of Refraction: 1.524
Molar Refractivity: 56.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.69
ACD/KOC (pH 5.5): 561.66
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.36
ACD/KOC (pH 7.4): 557.84
Polar Surface Area: 43 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 185.9±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00034  (Modified Grain method)
    Subcooled liquid VP: 0.00125 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  312.3
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  748.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.247E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -6.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6382
   Biowin2 (Non-Linear Model)     :   0.8024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6094  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5621  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6376
   Biowin6 (MITI Non-Linear Model):   0.5991
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1955
 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):  0.167 Pa (0.00125 mm Hg)
  Log Koa (Koawin est  ): 8.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E-005 
       Octanol/air (Koa) model:  5.85E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00065 
       Mackay model           :  0.00144 
       Octanol/air (Koa) model:  0.00466 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1292 E-12 cm3/molecule-sec
      Half-Life =     3.418 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.017 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.13
      Log Koc:  1.858 

 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 = 0.269 (BCF = 1.859)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.833E+004  hours   (1597 days)
    Half-Life from Model Lake : 4.182E+005  hours   (1.743E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.74  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       0.179           82           1000       
   Water     18.3            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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