ChemSpider 2D Image | 4-(Dodecyloxy)-3,5-dimethoxybenzoic acid | C21H34O5

4-(Dodecyloxy)-3,5-dimethoxybenzoic acid

  • Molecular FormulaC21H34O5
  • Average mass366.492 Da
  • Monoisotopic mass366.240631 Da
  • ChemSpider ID3400233

More details:

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

14817-12-0 [RN]
4-(Dodecyloxy)-3,5-dimethoxybenzoesäure [German] [ACD/IUPAC Name]
4-(Dodecyloxy)-3,5-dimethoxybenzoic acid [ACD/IUPAC Name]
Acide 4-(dodécyloxy)-3,5-diméthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(dodecyloxy)-3,5-dimethoxy- [ACD/Index Name]
4-dodecoxy-3,5-dimethoxybenzoic acid
AC1N5514
AGN-PC-0L6WLD
MCULE-7920872247
MolPort-002-833-118

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

AN-967/15488357 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 476.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 155.4±20.8 °C
    Index of Refraction: 1.498
    Molar Refractivity: 104.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 15
    #Rule of 5 Violations: 1
    ACD/LogP: 7.75
    ACD/LogD (pH 5.5): 6.25
    ACD/BCF (pH 5.5): 16451.85
    ACD/KOC (pH 5.5): 15699.18
    ACD/LogD (pH 7.4): 4.68
    ACD/BCF (pH 7.4): 437.08
    ACD/KOC (pH 7.4): 417.08
    Polar Surface Area: 65 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 37.0±3.0 dyne/cm
    Molar Volume: 355.5±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) =  6.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-009  (Modified Grain method)
    Subcooled liquid VP: 1.8E-007 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):  0.00786
       log Kow used: 6.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00057735 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 :   5.07E-010  atm-m3/mole
   Group Method:   1.04E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.736E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.79  (KowWin est)
  Log Kaw used:  -7.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2541
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6011  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8271  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1457
   Biowin6 (MITI Non-Linear Model):   0.9671
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1743
 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):  2.4E-005 Pa (1.8E-007 mm Hg)
  Log Koa (Koawin est  ): 14.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.125 
       Octanol/air (Koa) model:  72.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.819 
       Mackay model           :  0.909 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.7938 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.864 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.012E+004
      Log Koc:  4.304 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1080  hours   (44.99 days)
    Half-Life from Model Lake : 1.194E+004  hours   (497.5 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.95  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       0.0425          3.14         1000       
   Water     2.25            900          1000       
   Soil      31              1.8e+003     1000       
   Sediment  66.7            8.1e+003     0          
     Persistence Time: 3.05e+003 hr

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