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Search term: MF = 'C_{10}H_{8}Cl_{2}O_{3}'
ChemSpider 2D Image | Methyl 3,5-dichloro-β-oxobenzenepropanoate | C10H8Cl2O3

Methyl 3,5-dichloro-β-oxobenzenepropanoate

  • Molecular FormulaC10H8Cl2O3
  • Average mass247.075 Da
  • Monoisotopic mass245.985046 Da
  • ChemSpider ID2038939

More details:

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

3-(3,5-Dichlorophényl)-3-oxopropanoate de méthyle [French] [ACD/IUPAC Name]
677326-68-0 [RN]
Benzenepropanoic acid, 3,5-dichloro-β-oxo-, methyl ester [ACD/Index Name]
Methyl 3-(3,5-dichlorophenyl)-3-oxopropanoate [ACD/IUPAC Name]
Methyl 3,5-dichloro-β-oxobenzenepropanoate
Methyl-3-(3,5-dichlorphenyl)-3-oxopropanoat [German] [ACD/IUPAC Name]
[677326-68-0] [RN]
3-(3,5-Dichloro-phenyl)-3-oxo-propionic acid
3-(3,5-DICHLORO-PHENYL)-3-OXO-PROPIONIC ACID METHYL ESTER
3-(3,5-Dichloro-phenyl)-3-oxo-propionic acidmethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02575895 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 340.6±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.4±3.0 kJ/mol
    Flash Point: 143.8±25.5 °C
    Index of Refraction: 1.542
    Molar Refractivity: 57.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 124.15
    ACD/KOC (pH 5.5): 1097.62
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 123.81
    ACD/KOC (pH 7.4): 1094.63
    Polar Surface Area: 43 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 181.4±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00018  (Modified Grain method)
    Subcooled liquid VP: 0.000794 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):  178.8
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  571.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.273E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -6.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4461
   Biowin2 (Non-Linear Model)     :   0.2882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3577  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3673  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5254
   Biowin6 (MITI Non-Linear Model):   0.2776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5284
 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):  0.106 Pa (0.000794 mm Hg)
  Log Koa (Koawin est  ): 8.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E-005 
       Octanol/air (Koa) model:  0.000148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00102 
       Mackay model           :  0.00226 
       Octanol/air (Koa) model:  0.0117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8415 E-12 cm3/molecule-sec
      Half-Life =    12.711 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.34
      Log Koc:  1.802 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.704E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.063  days   
  Kb Half-Life at pH 7:     140.631  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.387 (BCF = 2.44)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.19E+004  hours   (2996 days)
    Half-Life from Model Lake : 7.845E+005  hours   (3.269E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.101           305          1000       
   Water     16.3            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.134           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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