ChemSpider 2D Image | 2-Oxo-2-phenylethyl 3,4,5-trimethoxybenzoate | C18H18O6

2-Oxo-2-phenylethyl 3,4,5-trimethoxybenzoate

  • Molecular FormulaC18H18O6
  • Average mass330.332 Da
  • Monoisotopic mass330.110352 Da
  • ChemSpider ID607209

More details:






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

2-Oxo-2-phenylethyl 3,4,5-trimethoxybenzoate [ACD/IUPAC Name]
2-Oxo-2-phenylethyl-3,4,5-trimethoxybenzoat [German] [ACD/IUPAC Name]
3,4,5-Triméthoxybenzoate de 2-oxo-2-phényléthyle [French] [ACD/IUPAC Name]
3,4,5-Trimethoxy-benzoic acid 2-oxo-2-phenyl-ethyl ester
Benzoic acid, 3,4,5-trimethoxy-, 2-oxo-2-phenylethyl ester [ACD/Index Name]
214778-16-2 [RN]
AC1LF3C2
AGN-PC-0JV2Y0
Benzoic acid, 4-(aminomethyl)- (9CI)
HMS558A14
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/40723673 [DBID]
BAS 00315896 [DBID]
Maybridge1_005822 [DBID]
ZINC00072734 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 438.1±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 191.9±22.9 °C
Index of Refraction: 1.550
Molar Refractivity: 87.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.06
ACD/KOC (pH 5.5): 947.27
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.06
ACD/KOC (pH 7.4): 947.27
Polar Surface Area: 71 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 275.3±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.97E-008  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  111.7
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.78E-012  atm-m3/mole
   Group Method:   6.29E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.101E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -9.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2951
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4345  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8141  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8847
   Biowin6 (MITI Non-Linear Model):   0.8272
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4875
 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):  0.000268 Pa (2.01E-006 mm Hg)
  Log Koa (Koawin est  ): 11.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0112 
       Octanol/air (Koa) model:  0.134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.288 
       Mackay model           :  0.472 
       Octanol/air (Koa) model:  0.915 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.7510 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.38 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  888.3
      Log Koc:  2.949 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.091E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.837  days   
  Kb Half-Life at pH 7:      38.369  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.139 (BCF = 1.377)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.57E+008  hours   (6.54E+006 days)
    Half-Life from Model Lake : 1.712E+009  hours   (7.134E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       9.21e-005       4.96         1000       
   Water     20              900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.0975          8.1e+003     0          
     Persistence Time: 1.51e+003 hr




                    

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