ChemSpider 2D Image | Ethyl 3-(3-ethoxy-3-oxopropyl)cyclohexanecarboxylate | C14H24O4

Ethyl 3-(3-ethoxy-3-oxopropyl)cyclohexanecarboxylate

  • Molecular FormulaC14H24O4
  • Average mass256.338 Da
  • Monoisotopic mass256.167450 Da
  • ChemSpider ID2056398

More details:






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

3-(3-Éthoxy-3-oxopropyl)cyclohexanecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Cyclohexanepropanoic acid, 3-(ethoxycarbonyl)-, ethyl ester [ACD/Index Name]
Ethyl 3-(3-ethoxy-3-oxopropyl)cyclohexanecarboxylate [ACD/IUPAC Name]
Ethyl-3-(3-ethoxy-3-oxopropyl)cyclohexancarboxylat [German] [ACD/IUPAC Name]
10036-23-4 [RN]
ethyl 3-(3-ethoxy-3-oxopropyl)cyclohexane-1-carboxylate
ETHYL3-(3-ETHOXY-3-OXOPROPYL)CYCLOHEXANE-1-CARBOXYLATE
MFCD00110305 [MDL number]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 319.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 148.2±18.8 °C
Index of Refraction: 1.456
Molar Refractivity: 68.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 448.22
ACD/KOC (pH 5.5): 2751.31
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 448.22
ACD/KOC (pH 7.4): 2751.31
Polar Surface Area: 53 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 251.1±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00241  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.232
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.505 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-006  atm-m3/mole
   Group Method:   1.99E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.124E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -4.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9739
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9131  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9358  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9393
   Biowin6 (MITI Non-Linear Model):   0.9214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7235
 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):  0.321 Pa (0.00241 mm Hg)
  Log Koa (Koawin est  ): 8.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34E-006 
       Octanol/air (Koa) model:  2.99E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000337 
       Mackay model           :  0.000746 
       Octanol/air (Koa) model:  0.00239 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2647 E-12 cm3/molecule-sec
      Half-Life =     0.701 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.408 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000542 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  411.8
      Log Koc:  2.615 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.411E-002  L/mol-sec
  Kb Half-Life at pH 8:     108.250  days   
  Kb Half-Life at pH 7:       2.964  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.437 (BCF = 273.6)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4712  hours   (196.3 days)
    Half-Life from Model Lake : 5.154E+004  hours   (2148 days)

 Removal In Wastewater Treatment:
    Total removal:              33.37  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.94            16.8         1000       
   Water     21.2            360          1000       
   Soil      74.7            720          1000       
   Sediment  3.14            3.24e+003    0          
     Persistence Time: 547 hr




                    

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