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ChemSpider 2D Image | 2-Methoxyphenyl diphenylacetate | C21H18O3

2-Methoxyphenyl diphenylacetate

  • Molecular FormulaC21H18O3
  • Average mass318.366 Da
  • Monoisotopic mass318.125580 Da
  • ChemSpider ID588369

More details:

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

2-Methoxyphenyl diphenylacetate [ACD/IUPAC Name]
2-Methoxyphenyl-diphenylacetat [German] [ACD/IUPAC Name]
Benzeneacetic acid, α-phenyl-, 2-methoxyphenyl ester [ACD/Index Name]
Diphénylacétate de 2-méthoxyphényle [French] [ACD/IUPAC Name]
(2-methoxyphenyl) 2,2-diphenylacetate
2-methoxyphenyl 2,2-diphenylacetate
433320-36-6 [RN]
AC1LDURH
AGN-PC-0JUS64
ARONIS001130
More...

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

AN-329/40887478 [DBID]
ZINC00038439 [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: 459.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.0±3.0 kJ/mol
    Flash Point: 197.1±21.9 °C
    Index of Refraction: 1.591
    Molar Refractivity: 93.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.82
    ACD/LogD (pH 5.5): 5.22
    ACD/BCF (pH 5.5): 5511.49
    ACD/KOC (pH 5.5): 16580.31
    ACD/LogD (pH 7.4): 5.22
    ACD/BCF (pH 7.4): 5511.49
    ACD/KOC (pH 7.4): 16580.31
    Polar Surface Area: 36 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 44.2±3.0 dyne/cm
    Molar Volume: 275.6±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-007  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  0.5015
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.065189 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.069E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -5.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2129
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5469  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6357  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4096
   Biowin6 (MITI Non-Linear Model):   0.2824
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1254
 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):  0.000344 Pa (2.58E-006 mm Hg)
  Log Koa (Koawin est  ): 11.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00872 
       Octanol/air (Koa) model:  0.0246 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.24 
       Mackay model           :  0.411 
       Octanol/air (Koa) model:  0.663 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.4779 E-12 cm3/molecule-sec
      Half-Life =     0.404 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.848 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.325 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.738E+004
      Log Koc:  4.941 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.183E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.177  days   
  Kb Half-Life at pH 7:     191.771  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.160 (BCF = 1445)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.179E+004  hours   (1741 days)
    Half-Life from Model Lake :  4.56E+005  hours   (1.9E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       0.111           9.7          1000       
   Water     9.47            900          1000       
   Soil      68.3            1.8e+003     1000       
   Sediment  22.1            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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