ChemSpider 2D Image | (3,4-Dimethoxybenzyl)malonic acid | C12H14O6

(3,4-Dimethoxybenzyl)malonic acid

  • Molecular FormulaC12H14O6
  • Average mass254.236 Da
  • Monoisotopic mass254.079041 Da
  • ChemSpider ID646121

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

(3,4-Dimethoxybenzyl)malonic acid [ACD/IUPAC Name]
(3,4-Dimethoxybenzyl)malonsäure [German] [ACD/IUPAC Name]
2-((3,4-Dimethoxyphenyl)methyl))propanedioic Acid
Acide (3,4-diméthoxybenzyl)malonique [French] [ACD/IUPAC Name]
Propanedioic acid, 2-[(3,4-dimethoxyphenyl)methyl]- [ACD/Index Name]
2-(3,4-dimethoxybenzyl)malonic acid
2-[(3,4-dimethoxyphenyl)methyl]propanedioic acid
331964-67-1 [RN]
88R
AC1LEO8Q
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv2_000795 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 435.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±3.0 kJ/mol
    Flash Point: 167.3±22.2 °C
    Index of Refraction: 1.551
    Molar Refractivity: 61.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.32
    ACD/LogD (pH 5.5): -1.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.35
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 93 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 51.9±3.0 dyne/cm
    Molar Volume: 192.9±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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-007  (Modified Grain method)
    Subcooled liquid VP: 3.6E-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):  1.982e+004
       log Kow used: 0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1188.9 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 :   1.53E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.789E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -13.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0904
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1754  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3378  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6277
   Biowin6 (MITI Non-Linear Model):   0.5684
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8326
 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):  0.00048 Pa (3.6E-006 mm Hg)
  Log Koa (Koawin est  ): 13.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00625 
       Octanol/air (Koa) model:  13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.184 
       Mackay model           :  0.333 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.4113 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.497 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.259 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  125.9
      Log Koc:  2.100 

 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: 0.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.102E+011  hours   (2.542E+010 days)
    Half-Life from Model Lake : 6.656E+012  hours   (2.773E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.57e-008       4.99         1000       
   Water     37.3            360          1000       
   Soil      62.6            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 590 hr

    Click to predict properties on the Chemicalize site


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