ChemSpider 2D Image | MFCD00224793 | C14H28O3

MFCD00224793

  • Molecular FormulaC14H28O3
  • Average mass244.370 Da
  • Monoisotopic mass244.203842 Da
  • ChemSpider ID3393710

More details:

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

(Dodecyloxy)acetic acid [ACD/IUPAC Name]
(Dodecyloxy)essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-(dodecyloxy)- [ACD/Index Name]
Acide (dodécyloxy)acétique [French] [ACD/IUPAC Name]
DODECYLOXY-ACETIC ACID
MFCD00224793
2-(dodecyloxy) acetic acid
2-(DODECYLOXY)ACETIC ACID
2-dodecyloxyacetic acid
6064-75-1 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 365.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 67.2±6.0 kJ/mol
Flash Point: 125.8±13.9 °C
Index of Refraction: 1.451
Molar Refractivity: 70.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 29.43
ACD/KOC (pH 5.5): 107.99
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.14
Polar Surface Area: 47 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 260.6±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00015 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):  5.837
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.24 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 :   1.02E-006  atm-m3/mole
   Group Method:   3.70E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.146E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -4.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4650
   Biowin2 (Non-Linear Model)     :   0.1972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3134  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1401  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7612
   Biowin6 (MITI Non-Linear Model):   0.8418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6802
 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):  0.02 Pa (0.00015 mm Hg)
  Log Koa (Koawin est  ): 9.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00015 
       Octanol/air (Koa) model:  0.000309 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00539 
       Mackay model           :  0.0119 
       Octanol/air (Koa) model:  0.0241 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.4422 E-12 cm3/molecule-sec
      Half-Life =     0.376 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.513 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00862 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  101.2
      Log Koc:  2.005 

 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: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      898.9  hours   (37.45 days)
    Half-Life from Model Lake :       9937  hours   (414.1 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.18            9.03         1000       
   Water     23.9            208          1000       
   Soil      65.7            416          1000       
   Sediment  9.26            1.87e+003    0          
     Persistence Time: 313 hr

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