ChemSpider 2D Image | 2-[(2-Isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl 3-methyl-2-butenoate | C17H28O4

2-[(2-Isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl 3-methyl-2-butenoate

  • Molecular FormulaC17H28O4
  • Average mass296.402 Da
  • Monoisotopic mass296.198761 Da
  • ChemSpider ID3107825

More details:






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

2-[(2-Isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl 3-methyl-2-butenoate [ACD/IUPAC Name]
2-[(2-Isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl-3-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 3-methyl-, 2-[[5-methyl-2-(1-methylethyl)cyclohexyl]oxy]-2-oxoethyl ester [ACD/Index Name]
3-Méthyl-2-buténoate de 2-[(2-isopropyl-5-méthylcyclohexyl)oxy]-2-oxoéthyle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 370.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 174.2±21.6 °C
Index of Refraction: 1.474
Molar Refractivity: 82.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 5.37
ACD/BCF (pH 5.5): 7077.37
ACD/KOC (pH 5.5): 19830.31
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 7077.37
ACD/KOC (pH 7.4): 19830.31
Polar Surface Area: 53 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 34.7±5.0 dyne/cm
Molar Volume: 291.8±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000488  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.4301
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8242 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-005  atm-m3/mole
   Group Method:   3.30E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.425E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -3.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9548
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8246  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8780  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6213
   Biowin6 (MITI Non-Linear Model):   0.4104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3269
 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):  0.0651 Pa (0.000488 mm Hg)
  Log Koa (Koawin est  ): 8.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.61E-005 
       Octanol/air (Koa) model:  4.83E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00166 
       Mackay model           :  0.00367 
       Octanol/air (Koa) model:  0.00385 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.5186 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.592 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00267 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1627
      Log Koc:  3.211 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.344E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.968  days   
  Kb Half-Life at pH 7:      59.679  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.336 (BCF = 2168)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      48.42  hours   (2.018 days)
    Half-Life from Model Lake :      672.6  hours   (28.03 days)

 Removal In Wastewater Treatment:
    Total removal:              84.02  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.18  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.171           2.17         1000       
   Water     15.2            360          1000       
   Soil      55.9            720          1000       
   Sediment  28.7            3.24e+003    0          
     Persistence Time: 620 hr




                    

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