ChemSpider 2D Image | 5-(2,5-Dimethylphenoxy)-2-ethylpentanoic acid | C15H22O3

5-(2,5-Dimethylphenoxy)-2-ethylpentanoic acid

  • Molecular FormulaC15H22O3
  • Average mass250.333 Da
  • Monoisotopic mass250.156891 Da
  • ChemSpider ID8213316

More details:

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

5-(2,5-Dimethylphenoxy)-2-ethylpentanoic acid [ACD/IUPAC Name]
5-(2,5-Dimethylphenoxy)-2-ethylpentansäure [German] [ACD/IUPAC Name]
Acide 5-(2,5-diméthylphénoxy)-2-éthylpentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 5-(2,5-dimethylphenoxy)-2-ethyl- [ACD/Index Name]
5-(2,5-Dimethyl-phenoxy)-2-ethyl-pentanoic acid

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

Density: 1.0±0.1 g/cm3
Boiling Point: 400.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 144.2±18.9 °C
Index of Refraction: 1.511
Molar Refractivity: 71.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 93.11
ACD/KOC (pH 5.5): 515.00
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 1.48
ACD/KOC (pH 7.4): 8.18
Polar Surface Area: 47 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 240.0±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.08E-006  (Modified Grain method)
    Subcooled liquid VP: 5.25E-005 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):  4.611
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7364 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 :   1.19E-008  atm-m3/mole
   Group Method:   4.06E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.629E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -6.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9423
   Biowin2 (Non-Linear Model)     :   0.9707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8027  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8122  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5987
   Biowin6 (MITI Non-Linear Model):   0.5911
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0296
 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):  0.007 Pa (5.25E-005 mm Hg)
  Log Koa (Koawin est  ): 11.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000429 
       Octanol/air (Koa) model:  0.0318 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0152 
       Mackay model           :  0.0331 
       Octanol/air (Koa) model:  0.718 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.5688 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.500 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  589.5
      Log Koc:  2.771 

 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: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.282E+004  hours   (950.8 days)
    Half-Life from Model Lake : 2.491E+005  hours   (1.038E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.182           3            1000       
   Water     18.2            360          1000       
   Soil      68.1            720          1000       
   Sediment  13.5            3.24e+003    0          
     Persistence Time: 603 hr

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