ChemSpider 2D Image | 2-decyl-4-methylphenoxyacetic acid | C19H30O3

2-decyl-4-methylphenoxyacetic acid

  • Molecular FormulaC19H30O3
  • Average mass306.440 Da
  • Monoisotopic mass306.219482 Da
  • ChemSpider ID2810326

More details:

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

(2-Decyl-4-methylphenoxy)acetic acid [ACD/IUPAC Name]
(2-Decyl-4-methylphenoxy)essigsäure [German] [ACD/IUPAC Name]
2-(2-decyl-4-methylphenoxy)acetic acid
2-decyl-4-methylphenoxyacetic acid
Acetic acid, 2-(2-decyl-4-methylphenoxy)- [ACD/Index Name]
Acide (2-décyl-4-méthylphénoxy)acétique [French] [ACD/IUPAC Name]
(2-Decyl-4-methyl-phenoxy)-acetic acid
100780-67-4 [RN]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 427.0±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.9±3.0 kJ/mol
    Flash Point: 142.6±18.1 °C
    Index of Refraction: 1.504
    Molar Refractivity: 90.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 7.04
    ACD/LogD (pH 5.5): 4.32
    ACD/BCF (pH 5.5): 327.84
    ACD/KOC (pH 5.5): 513.41
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 13.77
    ACD/KOC (pH 7.4): 21.57
    Polar Surface Area: 47 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 37.8±3.0 dyne/cm
    Molar Volume: 305.7±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) =  6.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-007  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  0.04006
       log Kow used: 6.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029795 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-007  atm-m3/mole
   Group Method:   2.13E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.158E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.84  (KowWin est)
  Log Kaw used:  -4.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0240
   Biowin2 (Non-Linear Model)     :   0.9895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9771  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0003  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6324
   Biowin6 (MITI Non-Linear Model):   0.6374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2576
 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):  0.000356 Pa (2.67E-006 mm Hg)
  Log Koa (Koawin est  ): 11.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00843 
       Octanol/air (Koa) model:  0.158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.233 
       Mackay model           :  0.403 
       Octanol/air (Koa) model:  0.927 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.4012 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.318 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7610
      Log Koc:  3.881 

 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: 6.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3914  hours   (163.1 days)
    Half-Life from Model Lake : 4.284E+004  hours   (1785 days)

 Removal In Wastewater Treatment:
    Total removal:              93.76  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       0.172           5.2          1000       
   Water     4.31            360          1000       
   Soil      31              720          1000       
   Sediment  64.6            3.24e+003    0          
     Persistence Time: 1.22e+003 hr

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