ChemSpider 2D Image | {1-[2-(4-tert-Butylphenoxy)-2-oxoethyl]cyclopentyl}acetic acid | C19H26O4

{1-[2-(4-tert-Butylphenoxy)-2-oxoethyl]cyclopentyl}acetic acid

  • Molecular FormulaC19H26O4
  • Average mass318.407 Da
  • Monoisotopic mass318.183105 Da
  • ChemSpider ID4264130

More details:

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

(1-{2-[4-(2-Methyl-2-propanyl)phenoxy]-2-oxoethyl}cyclopentyl)acetic acid [ACD/IUPAC Name]
(1-{2-[4-(2-Methyl-2-propanyl)phenoxy]-2-oxoethyl}cyclopentyl)essigsäure [German] [ACD/IUPAC Name]
{1-[2-(4-tert-Butylphenoxy)-2-oxoethyl]cyclopentyl}acetic acid
1,1-Cyclopentanediacetic acid, 1-[4-(1,1-dimethylethyl)phenyl] ester [ACD/Index Name]
Acide (1-{2-[4-(2-méthyl-2-propanyl)phénoxy]-2-oxoéthyl}cyclopentyl)acétique [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 458.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 158.2±17.5 °C
Index of Refraction: 1.520
Molar Refractivity: 87.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 230.61
ACD/KOC (pH 5.5): 985.35
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 3.66
ACD/KOC (pH 7.4): 15.66
Polar Surface Area: 64 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 289.1±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.78E-008  (Modified Grain method)
    Subcooled liquid VP: 2.59E-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):  0.4998
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7109 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.360E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -6.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4750
   Biowin2 (Non-Linear Model)     :   0.4411
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5761  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6960  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6368
   Biowin6 (MITI Non-Linear Model):   0.5140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5223
 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):  0.000345 Pa (2.59E-006 mm Hg)
  Log Koa (Koawin est  ): 12.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00869 
       Octanol/air (Koa) model:  0.604 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.239 
       Mackay model           :  0.41 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0123 E-12 cm3/molecule-sec
      Half-Life =     1.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.324 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1791
      Log Koc:  3.253 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.684E-002  L/mol-sec
  Kb Half-Life at pH 8:     298.870  days   
  Kb Half-Life at pH 7:       8.183  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.483E+005  hours   (1.451E+004 days)
    Half-Life from Model Lake : 3.799E+006  hours   (1.583E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       0.0198          28.5         1000       
   Water     5.63            900          1000       
   Soil      59.7            1.8e+003     1000       
   Sediment  34.6            8.1e+003     0          
     Persistence Time: 2.68e+003 hr

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