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Search term: MF = 'C_{15}H_{12}Cl_{2}O_{3}'
ChemSpider 2D Image | Methyl 4-[(3,4-dichlorobenzyl)oxy]benzoate | C15H12Cl2O3

Methyl 4-[(3,4-dichlorobenzyl)oxy]benzoate

  • Molecular FormulaC15H12Cl2O3
  • Average mass311.160 Da
  • Monoisotopic mass310.016357 Da
  • ChemSpider ID2045191

More details:

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

4-[(3,4-Dichlorobenzyl)oxy]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(3,4-dichlorophenyl)methoxy]-, methyl ester [ACD/Index Name]
Methyl 4-[(3,4-dichlorobenzyl)oxy]benzoate [ACD/IUPAC Name]
Methyl-4-[(3,4-dichlorbenzyl)oxy]benzoat [German] [ACD/IUPAC Name]
4-(3,4-Dichloro-benzyloxy)-benzoic acid methyl ester
84404-04-6 [RN]
benzoic acid, 4-[(3,4-dichlorophenyl)methoxy], methyl ester
methyl 4-((3,4-dichlorobenzyl)oxy)benzoate
methyl 4-[(3,4-dichlorobenzyl)oxy]benzenecarboxylate
Methyl 4-[(3,4-dichlorobenzyl)oxy]-benzenecarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bionet2_000637 [DBID]
ZINC00153436 [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: 426.9±35.0 °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: 168.5±24.9 °C
    Index of Refraction: 1.584
    Molar Refractivity: 79.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.99
    ACD/LogD (pH 5.5): 5.12
    ACD/BCF (pH 5.5): 4584.95
    ACD/KOC (pH 5.5): 14533.72
    ACD/LogD (pH 7.4): 5.12
    ACD/BCF (pH 7.4): 4584.95
    ACD/KOC (pH 7.4): 14533.72
    Polar Surface Area: 36 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 235.9±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-006  (Modified Grain method)
    Subcooled liquid VP: 2.39E-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):  0.6824
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.10E-008  atm-m3/mole
   Group Method:   1.38E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.218E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -5.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5407
   Biowin2 (Non-Linear Model)     :   0.7083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1804  (months      )
   Biowin4 (Primary Survey Model) :   3.3742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3400
   Biowin6 (MITI Non-Linear Model):   0.0839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3735
 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):  0.00319 Pa (2.39E-005 mm Hg)
  Log Koa (Koawin est  ): 10.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000941 
       Octanol/air (Koa) model:  0.00536 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0329 
       Mackay model           :  0.07 
       Octanol/air (Koa) model:  0.3 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8189 E-12 cm3/molecule-sec
      Half-Life =     0.774 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.288 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0515 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5944
      Log Koc:  3.774 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.537E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.841  years  
  Kb Half-Life at pH 7:      48.405  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.078 (BCF = 1195)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7486  hours   (311.9 days)
    Half-Life from Model Lake : 8.181E+004  hours   (3409 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.201           18.6         1000       
   Water     8.38            1.44e+003    1000       
   Soil      70.4            2.88e+003    1000       
   Sediment  21              1.3e+004     0          
     Persistence Time: 2.47e+003 hr

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