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Search term: MF = 'C_{17}H_{15}ClO_{5}'
ChemSpider 2D Image | Ethyl 4-[(4-chlorobenzoyl)oxy]-3-methoxybenzoate | C17H15ClO5

Ethyl 4-[(4-chlorobenzoyl)oxy]-3-methoxybenzoate

  • Molecular FormulaC17H15ClO5
  • Average mass334.751 Da
  • Monoisotopic mass334.060791 Da
  • ChemSpider ID1373499

More details:

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

4-[(4-Chlorobenzoyl)oxy]-3-méthoxybenzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(4-chlorobenzoyl)oxy]-3-methoxy-, ethyl ester [ACD/Index Name]
Ethyl 4-[(4-chlorobenzoyl)oxy]-3-methoxybenzoate [ACD/IUPAC Name]
Ethyl-4-[(4-chlorbenzoyl)oxy]-3-methoxybenzoat [German] [ACD/IUPAC Name]
791800-20-9 [RN]
AC1LWKEL
AGN-PC-0K8ODZ
AKOS025140056
ethyl 4-((4-chlorobenzoyl)oxy)-3-methoxybenzoate
ethyl 4-(4-chlorobenzoyl)oxy-3-methoxybenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/43162704 [DBID]
ZINC02069800 [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: 494.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 192.9±27.7 °C
    Index of Refraction: 1.566
    Molar Refractivity: 85.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.01
    ACD/LogD (pH 5.5): 4.53
    ACD/BCF (pH 5.5): 1627.89
    ACD/KOC (pH 5.5): 6925.94
    ACD/LogD (pH 7.4): 4.53
    ACD/BCF (pH 7.4): 1627.89
    ACD/KOC (pH 7.4): 6925.94
    Polar Surface Area: 62 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 45.0±3.0 dyne/cm
    Molar Volume: 263.2±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-006  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  2.428
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5175 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.830E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -6.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8860
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4751  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7129
   Biowin6 (MITI Non-Linear Model):   0.5416
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1544
 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):  0.00147 Pa (1.1E-005 mm Hg)
  Log Koa (Koawin est  ): 10.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00205 
       Octanol/air (Koa) model:  0.0157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0688 
       Mackay model           :  0.141 
       Octanol/air (Koa) model:  0.557 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3114 E-12 cm3/molecule-sec
      Half-Life =     1.463 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1720
      Log Koc:  3.235 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.793E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.674  days   
  Kb Half-Life at pH 7:      16.736  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.454 (BCF = 284.7)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.227E+005  hours   (9280 days)
    Half-Life from Model Lake :  2.43E+006  hours   (1.012E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.0355          35.1         1000       
   Water     11              900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  3.28            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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