ChemSpider 2D Image | 2-Chlorobenzyl 2-(4-biphenylyloxy)propanoate | C22H19ClO3

2-Chlorobenzyl 2-(4-biphenylyloxy)propanoate

  • Molecular FormulaC22H19ClO3
  • Average mass366.837 Da
  • Monoisotopic mass366.102264 Da
  • ChemSpider ID2071291

More details:






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

2-(4-Biphénylyloxy)propanoate de 2-chlorobenzyle [French] [ACD/IUPAC Name]
2-Chlorbenzyl-2-(4-biphenylyloxy)propanoat [German] [ACD/IUPAC Name]
2-Chlorobenzyl 2-(4-biphenylyloxy)propanoate [ACD/IUPAC Name]
2-Chlorobenzyl 2-(biphenyl-4-yloxy)propanoate
Propanoic acid, 2-([1,1'-biphenyl]-4-yloxy)-, (2-chlorophenyl)methyl ester [ACD/Index Name]
(2-chlorophenyl)methyl 2-(4-phenylphenoxy)propanoate
2-chlorobenzyl 2-([1,1'-biphenyl]-4-yloxy)propanoate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 498.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 178.5±24.9 °C
Index of Refraction: 1.588
Molar Refractivity: 102.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.82
ACD/LogD (pH 5.5): 5.59
ACD/BCF (pH 5.5): 10449.49
ACD/KOC (pH 5.5): 26209.43
ACD/LogD (pH 7.4): 5.59
ACD/BCF (pH 7.4): 10449.49
ACD/KOC (pH 7.4): 26209.43
Polar Surface Area: 36 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 304.8±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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.93E-009  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  0.02749
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0044341 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.657E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -5.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8247
   Biowin2 (Non-Linear Model)     :   0.9804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2860  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4641  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1668
   Biowin6 (MITI Non-Linear Model):   0.0408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4915
 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):  2.73E-005 Pa (2.05E-007 mm Hg)
  Log Koa (Koawin est  ): 12.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.259 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.799 
       Mackay model           :  0.898 
       Octanol/air (Koa) model:  0.954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.7511 E-12 cm3/molecule-sec
      Half-Life =     0.415 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.984 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.848 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.441E+005
      Log Koc:  5.388 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.006E-001  L/mol-sec
  Kb Half-Life at pH 8:      20.025  days   
  Kb Half-Life at pH 7:     200.254  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.034 (BCF = 1.082e+004)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.419E+004  hours   (1425 days)
    Half-Life from Model Lake : 3.732E+005  hours   (1.555E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.70  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.93  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       0.0984          9.97         1000       
   Water     3.26            900          1000       
   Soil      38.6            1.8e+003     1000       
   Sediment  58.1            8.1e+003     0          
     Persistence Time: 2.89e+003 hr




                    

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