ChemSpider 2D Image | {2-[(3,4-Dimethoxyphenyl)acetyl]-4,5-dimethoxyphenyl}acetic acid | C20H22O7

{2-[(3,4-Dimethoxyphenyl)acetyl]-4,5-dimethoxyphenyl}acetic acid

  • Molecular FormulaC20H22O7
  • Average mass374.384 Da
  • Monoisotopic mass374.136566 Da
  • ChemSpider ID185303

More details:

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

{2-[(3,4-Dimethoxyphenyl)acetyl]-4,5-dimethoxyphenyl}acetic acid [ACD/IUPAC Name]
{2-[(3,4-Dimethoxyphenyl)acetyl]-4,5-dimethoxyphenyl}essigsäure [German] [ACD/IUPAC Name]
2-[2-(3,4-Dimethoxyphenyl)acetyl]-4,5-dimethoxybenzeneacetic acid
26954-85-8 [RN]
Acide {2-[2-(3,4-diméthoxyphényl)acétyl]-4,5-diméthoxyphényl}acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 2-[2-(3,4-dimethoxyphenyl)acetyl]-4,5-dimethoxy- [ACD/Index Name]
2-((3,4-Dimethoxyphenyl)acetyl)-4,5-dimethoxybenzeneacetic acid
2-(2-(2-(3,4-DIMETHOXYPHENYL)ACETYL)-4,5-DIMETHOXYPHENYL)ACETIC ACID
2-[2-[2-(3,4-dimethoxyphenyl)acetyl]-4,5-dimethoxyphenyl]acetic acid
2-{2-[2-(3,4-dimethoxyphenyl)acetyl]-4,5-dimethoxyphenyl}acetic acid
More...

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

BRN 1894642 [DBID]
F 1213 [DBID]
MLS000108178 [DBID]
SMR000104139 [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: 568.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.8±3.0 kJ/mol
    Flash Point: 199.9±23.6 °C
    Index of Refraction: 1.560
    Molar Refractivity: 98.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): 1.15
    ACD/BCF (pH 5.5): 2.08
    ACD/KOC (pH 5.5): 24.20
    ACD/LogD (pH 7.4): -0.62
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 91 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 305.1±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-010  (Modified Grain method)
    Subcooled liquid VP: 2.03E-008 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):  173.6
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4944 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.96E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.448E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -14.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2858
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3318  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8423  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6095
   Biowin6 (MITI Non-Linear Model):   0.3556
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3040
 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):  2.71E-006 Pa (2.03E-008 mm Hg)
  Log Koa (Koawin est  ): 16.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11 
       Octanol/air (Koa) model:  9.73E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.5859 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1626
      Log Koc:  3.211 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  7.96E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.423E+013  hours   (5.93E+011 days)
    Half-Life from Model Lake : 1.553E+014  hours   (6.469E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       4.63e-008       3.23         1000       
   Water     21.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.0935          8.1e+003     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement