Found 747 results

Search term: MF = 'C_{10}H_{9}ClO_{4}'
ChemSpider 2D Image | (4-Chlorobenzyl)malonic acid | C10H9ClO4

(4-Chlorobenzyl)malonic acid

  • Molecular FormulaC10H9ClO4
  • Average mass228.629 Da
  • Monoisotopic mass228.018936 Da
  • ChemSpider ID2065049

More details:

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

(4-Chlorbenzyl)malonsäure [German] [ACD/IUPAC Name]
(4-Chlorobenzyl)malonic acid [ACD/IUPAC Name]
Acide (4-chlorobenzyl)malonique [French] [ACD/IUPAC Name]
Propanedioic acid, 2-[(4-chlorophenyl)methyl]- [ACD/Index Name]
(4-chlorobenzyl)propanedioic acid
2-(4-chlorobenzyl)malonic acid
2-[(4-chlorophenyl)methyl]propanedioic acid
21405-64-1 [RN]
MFCD03003314 [MDL number]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 407.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 200.3±25.9 °C
    Index of Refraction: 1.592
    Molar Refractivity: 53.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): -0.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.08
    ACD/LogD (pH 7.4): -2.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 75 Å2
    Polarizability: 21.0±0.5 10-24cm3
    Surface Tension: 62.1±3.0 dyne/cm
    Molar Volume: 156.8±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.46E-007  (Modified Grain method)
    Subcooled liquid VP: 1.79E-005 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):  3835
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  981.56 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.421E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -10.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6563
   Biowin2 (Non-Linear Model)     :   0.4037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1417  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0551  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3270
   Biowin6 (MITI Non-Linear Model):   0.1457
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1380
 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):  0.00239 Pa (1.79E-005 mm Hg)
  Log Koa (Koawin est  ): 12.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  0.615 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0434 
       Mackay model           :  0.0914 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2021 E-12 cm3/molecule-sec
      Half-Life =     2.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.673 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0674 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  394.3
      Log Koc:  2.596 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.741E+009  hours   (1.142E+008 days)
    Half-Life from Model Lake :  2.99E+010  hours   (1.246E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       7.1e-006        49.3         1000       
   Water     28.9            360          1000       
   Soil      71.1            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 654 hr

    Click to predict properties on the Chemicalize site


    Advertisement