ChemSpider 2D Image | Propyl 4-[2-(2,4-dichlorophenoxy)acetoxy]benzoate | C18H16Cl2O5

Propyl 4-[2-(2,4-dichlorophenoxy)acetoxy]benzoate

  • Molecular FormulaC18H16Cl2O5
  • Average mass383.223 Da
  • Monoisotopic mass382.037476 Da
  • ChemSpider ID1620348

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

4-[2-(2,4-Dichlorophénoxy)acétoxy]benzoate de propyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-(2,4-dichlorophenoxy)acetyl]oxy]-, propyl ester [ACD/Index Name]
Propyl 4-[2-(2,4-dichlorophenoxy)acetoxy]benzoate [ACD/IUPAC Name]
Propyl-4-[2-(2,4-dichlorphenoxy)acetoxy]benzoat [German] [ACD/IUPAC Name]
351491-80-0 [RN]
4-(propoxycarbonyl)phenyl 2-(2,4-dichlorophenoxy)acetate
4-[2-(2,4-Dichloro-phenoxy)-acetoxy]-benzoic acid propyl ester
benzoic acid, 4-[[(2,4-dichlorophenoxy)acetyl]oxy]-, propyl ester
MFCD00813547
propyl 4-(2-(2,4-dichlorophenoxy)acetoxy)benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02755982 [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: 509.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 189.4±29.1 °C
    Index of Refraction: 1.566
    Molar Refractivity: 94.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.71
    ACD/LogD (pH 5.5): 5.72
    ACD/BCF (pH 5.5): 13050.58
    ACD/KOC (pH 5.5): 30729.54
    ACD/LogD (pH 7.4): 5.72
    ACD/BCF (pH 7.4): 13050.58
    ACD/KOC (pH 7.4): 30729.54
    Polar Surface Area: 62 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 46.3±3.0 dyne/cm
    Molar Volume: 290.3±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-007  (Modified Grain method)
    Subcooled liquid VP: 2E-006 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):  0.236
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22296 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.906E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -6.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6805
   Biowin2 (Non-Linear Model)     :   0.9810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1614  (months      )
   Biowin4 (Primary Survey Model) :   3.4992  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6733
   Biowin6 (MITI Non-Linear Model):   0.3516
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1164
 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):  0.000267 Pa (2E-006 mm Hg)
  Log Koa (Koawin est  ): 11.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  0.0422 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.289 
       Mackay model           :  0.474 
       Octanol/air (Koa) model:  0.771 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4036 E-12 cm3/molecule-sec
      Half-Life =     1.445 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.336 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.381 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5470
      Log Koc:  3.738 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.660E+002  L/mol-sec
  Kb Half-Life at pH 8:       1.160  hours  
  Kb Half-Life at pH 7:      11.599  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.102 (BCF = 1265)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.243E+004  hours   (3851 days)
    Half-Life from Model Lake : 1.009E+006  hours   (4.202E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.059           34.7         1000       
   Water     6.72            1.44e+003    1000       
   Soil      75.2            2.88e+003    1000       
   Sediment  18              1.3e+004     0          
     Persistence Time: 3.21e+003 hr

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