ChemSpider 2D Image | 2,5-Dimethylphenyl 2-[(2-chlorobenzyl)oxy]benzoate | C22H19ClO3

2,5-Dimethylphenyl 2-[(2-chlorobenzyl)oxy]benzoate

  • Molecular FormulaC22H19ClO3
  • Average mass366.837 Da
  • Monoisotopic mass366.102264 Da
  • ChemSpider ID1857979

More details:






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

2,5-Dimethylphenyl 2-[(2-chlorobenzyl)oxy]benzoate [ACD/IUPAC Name]
2,5-Dimethylphenyl-2-[(2-chlorbenzyl)oxy]benzoat [German] [ACD/IUPAC Name]
2-[(2-Chlorobenzyl)oxy]benzoate de 2,5-diméthylphényle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(2-chlorophenyl)methoxy]-, 2,5-dimethylphenyl ester [ACD/Index Name]

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

ZINC03372303 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 533.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 195.7±29.1 °C
Index of Refraction: 1.602
Molar Refractivity: 103.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 5.99
ACD/BCF (pH 5.5): 21073.50
ACD/KOC (pH 5.5): 43302.86
ACD/LogD (pH 7.4): 5.99
ACD/BCF (pH 7.4): 21073.50
ACD/KOC (pH 7.4): 43302.86
Polar Surface Area: 36 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 302.1±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) =  6.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.38E-009  (Modified Grain method)
    Subcooled liquid VP: 3.09E-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):  0.01193
       log Kow used: 6.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0037214 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.986E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.57  (KowWin est)
  Log Kaw used:  -5.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8059
   Biowin2 (Non-Linear Model)     :   0.9632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1143  (months      )
   Biowin4 (Primary Survey Model) :   3.3221  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2835
   Biowin6 (MITI Non-Linear Model):   0.0628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0169
 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):  4.12E-005 Pa (3.09E-007 mm Hg)
  Log Koa (Koawin est  ): 12.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0728 
       Octanol/air (Koa) model:  0.404 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.725 
       Mackay model           :  0.853 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.6788 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.811 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.789 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.188E+005
      Log Koc:  5.340 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.433E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.366  days   
  Kb Half-Life at pH 7:     233.659  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.361 (BCF = 2.296e+004)
       log Kow used: 6.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.028E+004  hours   (845 days)
    Half-Life from Model Lake : 2.214E+005  hours   (9225 days)

 Removal In Wastewater Treatment:
    Total removal:              93.52  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.75  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       0.0522          7.62         1000       
   Water     1.77            1.44e+003    1000       
   Soil      35.8            2.88e+003    1000       
   Sediment  62.4            1.3e+004     0          
     Persistence Time: 4.74e+003 hr




                    

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