ChemSpider 2D Image | (3,5-Dimethoxyphenyl)acetic acid | C10H12O4

(3,5-Dimethoxyphenyl)acetic acid

  • Molecular FormulaC10H12O4
  • Average mass196.200 Da
  • Monoisotopic mass196.073563 Da
  • ChemSpider ID121945

More details:

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

(3,5-Dimethoxyphenyl)acetic acid [ACD/IUPAC Name]
(3,5-Dimethoxyphenyl)essigsäure [German] [ACD/IUPAC Name]
2-(3,5-dimethoxyphenyl)acetic acid
4670-10-4 [RN]
Acide (3,5-diméthoxyphényl)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 3,5-dimethoxy- [ACD/Index Name]
(3,5-dimethoxy)phenylacetic acid
(3,5-Dimethoxy-phenyl)acetic acid
(3,5-Dimethoxyphenyl)acetic acid, 2-(3,5-Dimethoxyphenyl)ethanoic acid
(3,5-Dimethoxyphenyl)acetic acid; 2-(3,5-Dimethoxyphenyl)ethanoic acid
More...

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

MFCD00016827 [DBID]
04.10.4670 [DBID]
405833_ALDRICH [DBID]
AIDS017880 [DBID]
AIDS-017880 [DBID]
CCRIS 4693 [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: 352.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 140.1±17.2 °C
Index of Refraction: 1.527
Molar Refractivity: 50.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.12
ACD/LogD (pH 7.4): -1.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 56 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 164.9±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.8E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000465 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):  4981
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2049.4 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 :   1.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.043E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -8.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0453
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9391  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0359  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6698
   Biowin6 (MITI Non-Linear Model):   0.7143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8117
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.062 Pa (0.000465 mm Hg)
  Log Koa (Koawin est  ): 9.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.84E-005 
       Octanol/air (Koa) model:  0.00151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00174 
       Mackay model           :  0.00386 
       Octanol/air (Koa) model:  0.108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.8797 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0028 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.27
      Log Koc:  1.123 

 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: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.291E+006  hours   (2.205E+005 days)
    Half-Life from Model Lake : 5.772E+007  hours   (2.405E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.00313         1.27         1000       
   Water     28.1            360          1000       
   Soil      71.8            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 653 hr

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