ChemSpider 2D Image | Methyl 5-[({2-[(2-chlorobenzyl)oxy]benzoyl}oxy)methyl]-2-furoate | C21H17ClO6

Methyl 5-[({2-[(2-chlorobenzyl)oxy]benzoyl}oxy)methyl]-2-furoate

  • Molecular FormulaC21H17ClO6
  • Average mass400.809 Da
  • Monoisotopic mass400.071381 Da
  • ChemSpider ID1572418

More details:

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

2-Furancarboxylic acid, 5-[[[2-[(2-chlorophenyl)methoxy]benzoyl]oxy]methyl]-, methyl ester [ACD/Index Name]
5-[({2-[(2-Chlorobenzyl)oxy]benzoyl}oxy)méthyl]-2-furoate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-[({2-[(2-chlorobenzyl)oxy]benzoyl}oxy)methyl]-2-furoate [ACD/IUPAC Name]
Methyl-5-[({2-[(2-chlorbenzyl)oxy]benzoyl}oxy)methyl]-2-furoat [German] [ACD/IUPAC Name]

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

ZINC02635265 [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: 544.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 282.8±30.1 °C
Index of Refraction: 1.587
Molar Refractivity: 102.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 4.93
ACD/BCF (pH 5.5): 3284.87
ACD/KOC (pH 5.5): 11447.70
ACD/LogD (pH 7.4): 4.93
ACD/BCF (pH 7.4): 3284.87
ACD/KOC (pH 7.4): 11447.70
Polar Surface Area: 75 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 305.4±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.94E-009  (Modified Grain method)
    Subcooled liquid VP: 2.94E-007 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):  0.1879
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21707 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.509E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -8.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8546
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3291  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6392  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3798
   Biowin6 (MITI Non-Linear Model):   0.1113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0930
 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):  3.92E-005 Pa (2.94E-007 mm Hg)
  Log Koa (Koawin est  ): 13.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0765 
       Octanol/air (Koa) model:  8.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.734 
       Mackay model           :  0.86 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.3642 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.654 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.797 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.829E+004
      Log Koc:  4.583 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.183E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.804  days   
  Kb Half-Life at pH 7:      98.036  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.093 (BCF = 1240)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.837E+007  hours   (7.655E+005 days)
    Half-Life from Model Lake : 2.004E+008  hours   (8.351E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.00179         5.31         1000       
   Water     8.51            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  16.7            8.1e+003     0          
     Persistence Time: 2.18e+003 hr

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