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Search term: MF = 'C_{15}H_{13}ClO_{4}'
ChemSpider 2D Image | 4-Chlorophenyl 3,4-dimethoxybenzoate | C15H13ClO4

4-Chlorophenyl 3,4-dimethoxybenzoate

  • Molecular FormulaC15H13ClO4
  • Average mass292.714 Da
  • Monoisotopic mass292.050232 Da
  • ChemSpider ID695691

More details:

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

3,4-Diméthoxybenzoate de 4-chlorophényle [French] [ACD/IUPAC Name]
4-Chlorophenyl 3,4-dimethoxybenzoate [ACD/IUPAC Name]
4-Chlorphenyl-3,4-dimethoxybenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 3,4-dimethoxy-, 4-chlorophenyl ester [ACD/Index Name]
(4-chlorophenyl) 3,4-dimethoxybenzoate
330440-85-2 [RN]
5329-91-9 [RN]
5340-24-9 [RN]
AC1LGIN0
AC1Q3REP
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36829026 [DBID]
ZINC00299122 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 427.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.2±3.0 kJ/mol
    Flash Point: 171.5±27.7 °C
    Index of Refraction: 1.568
    Molar Refractivity: 76.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.44
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 614.25
    ACD/KOC (pH 5.5): 3447.45
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 614.25
    ACD/KOC (pH 7.4): 3447.45
    Polar Surface Area: 45 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 42.3±3.0 dyne/cm
    Molar Volume: 232.8±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-006  (Modified Grain method)
    Subcooled liquid VP: 3.45E-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):  19.23
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2759 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.630E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -5.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8638
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3697  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6433  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6400
   Biowin6 (MITI Non-Linear Model):   0.4570
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1345
 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):  0.0046 Pa (3.45E-005 mm Hg)
  Log Koa (Koawin est  ): 9.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000652 
       Octanol/air (Koa) model:  0.000385 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.023 
       Mackay model           :  0.0496 
       Octanol/air (Koa) model:  0.0299 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6233 E-12 cm3/molecule-sec
      Half-Life =     0.545 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.541 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0363 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1416
      Log Koc:  3.151 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.527E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.255  days   
  Kb Half-Life at pH 7:      52.551  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.867 (BCF = 73.7)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.008E+004  hours   (1253 days)
    Half-Life from Model Lake : 3.283E+005  hours   (1.368E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.165           13.1         1000       
   Water     14.1            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.683           8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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