ChemSpider 2D Image | 4-Methoxyphenyl 3,4,5-trimethoxybenzoate | C17H18O6

4-Methoxyphenyl 3,4,5-trimethoxybenzoate

  • Molecular FormulaC17H18O6
  • Average mass318.321 Da
  • Monoisotopic mass318.110352 Da
  • ChemSpider ID730155

More details:

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

3,4,5-Triméthoxybenzoate de 4-méthoxyphényle [French] [ACD/IUPAC Name]
4-Methoxyphenyl 3,4,5-trimethoxybenzoate [ACD/IUPAC Name]
4-Methoxyphenyl-3,4,5-trimethoxybenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trimethoxy-, 4-methoxyphenyl ester [ACD/Index Name]
(4-methoxyphenyl) 3,4,5-trimethoxybenzoate
300676-44-2 [RN]
AC1LHCRC
AGN-PC-0JWS0C
AKOS002963277
MCULE-9929909988
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/13567008 [DBID]
ZINC00362604 [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: 419.2±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.3±3.0 kJ/mol
    Flash Point: 183.7±22.9 °C
    Index of Refraction: 1.542
    Molar Refractivity: 84.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 142.23
    ACD/KOC (pH 5.5): 1209.82
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 142.23
    ACD/KOC (pH 7.4): 1209.82
    Polar Surface Area: 63 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 38.9±3.0 dyne/cm
    Molar Volume: 268.9±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-007  (Modified Grain method)
    Subcooled liquid VP: 7.01E-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):  53.66
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0649 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.794E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -8.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2978
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4034  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9259  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9407
   Biowin6 (MITI Non-Linear Model):   0.8666
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8291
 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):  0.000935 Pa (7.01E-006 mm Hg)
  Log Koa (Koawin est  ): 10.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00321 
       Octanol/air (Koa) model:  0.0167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.104 
       Mackay model           :  0.204 
       Octanol/air (Koa) model:  0.572 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.5823 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.216 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8743
      Log Koc:  3.942 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.407E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.703  days   
  Kb Half-Life at pH 7:      57.027  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.330 (BCF = 21.4)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.654E+006  hours   (2.772E+005 days)
    Half-Life from Model Lake : 7.258E+007  hours   (3.024E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       0.00142         2.43         1000       
   Water     14.9            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.159           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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