ChemSpider 2D Image | p-Anisyl succinic acid | C12H14O5

p-Anisyl succinic acid

  • Molecular FormulaC12H14O5
  • Average mass238.237 Da
  • Monoisotopic mass238.084122 Da
  • ChemSpider ID2114856

More details:

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

2-(4-Methoxybenzyl)bernsteinsäure [German] [ACD/IUPAC Name]
2-(4-Methoxybenzyl)succinic acid [ACD/IUPAC Name]
Acide 2-(4-méthoxybenzyl)succinique [French] [ACD/IUPAC Name]
Butanedioic acid, 2-[(4-methoxyphenyl)methyl]- [ACD/Index Name]
p-Anisyl succinic acid
[956-41-2] [RN]
2-(4-methoxybenzyl)butanedioic acid
2-(4-Methoxy-benzyl)-succinic acid
2-[(4-methoxyphenyl)methyl]butanedioic acid
956-41-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00116519 [DBID]
ChemDiv3_002891 [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: 372.4±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.4±3.0 kJ/mol
    Flash Point: 140.7±17.2 °C
    Index of Refraction: 1.555
    Molar Refractivity: 59.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.51
    ACD/LogD (pH 5.5): -0.55
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.41
    ACD/LogD (pH 7.4): -3.19
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 84 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 185.4±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-007  (Modified Grain method)
    Subcooled liquid VP: 7.09E-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):  3923
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  687.52 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 :   3.43E-014  atm-m3/mole
   Group Method:   1.51E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.269E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -11.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9661
   Biowin2 (Non-Linear Model)     :   0.9767
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2689  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2837  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5373
   Biowin6 (MITI Non-Linear Model):   0.4862
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6647
 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):  0.000945 Pa (7.09E-006 mm Hg)
  Log Koa (Koawin est  ): 13.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00317 
       Octanol/air (Koa) model:  4.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.103 
       Mackay model           :  0.202 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.2800 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.976 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  313.1
      Log Koc:  2.496 

 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: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.985E+010  hours   (2.494E+009 days)
    Half-Life from Model Lake : 6.529E+011  hours   (2.72E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       5.65e-007       7.95         1000       
   Water     27.5            208          1000       
   Soil      72.4            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 417 hr

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