ChemSpider 2D Image | 2-[(2-Isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl 4-hydroxybenzoate | C19H26O5

2-[(2-Isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl 4-hydroxybenzoate

  • Molecular FormulaC19H26O5
  • Average mass334.407 Da
  • Monoisotopic mass334.178009 Da
  • ChemSpider ID4308214

More details:

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

2-[(2-Isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl 4-hydroxybenzoate [ACD/IUPAC Name]
2-[(2-Isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl-4-hydroxybenzoat [German] [ACD/IUPAC Name]
4-Hydroxybenzoate de 2-[(2-isopropyl-5-méthylcyclohexyl)oxy]-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-, 2-[[5-methyl-2-(1-methylethyl)cyclohexyl]oxy]-2-oxoethyl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 475.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 164.4±16.7 °C
Index of Refraction: 1.534
Molar Refractivity: 90.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5102.65
ACD/KOC (pH 5.5): 15674.49
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 3991.18
ACD/KOC (pH 7.4): 12260.26
Polar Surface Area: 73 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 45.6±5.0 dyne/cm
Molar Volume: 289.8±5.0 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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-007  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  0.5313
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8199 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-010  atm-m3/mole
   Group Method:   1.09E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.046E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -7.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0525
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7970  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8629  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5983
   Biowin6 (MITI Non-Linear Model):   0.3640
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2585
 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):  0.000245 Pa (1.84E-006 mm Hg)
  Log Koa (Koawin est  ): 13.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  6.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.306 
       Mackay model           :  0.495 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7452 E-12 cm3/molecule-sec
      Half-Life =     0.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.315 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.4 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.116E+004
      Log Koc:  4.048 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.311E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.118  days   
  Kb Half-Life at pH 7:      61.179  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.574 (BCF = 3751)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.112E+006  hours   (1.297E+005 days)
    Half-Life from Model Lake : 3.395E+007  hours   (1.415E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       0.00626         8.63         1000       
   Water     8.97            360          1000       
   Soil      59.8            720          1000       
   Sediment  31.3            3.24e+003    0          
     Persistence Time: 1.09e+003 hr

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