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ChemSpider 2D Image | Methyl 1-(3-methoxyphenyl)-4-oxocyclohexanecarboxylate | C15H18O4

Methyl 1-(3-methoxyphenyl)-4-oxocyclohexanecarboxylate

  • Molecular FormulaC15H18O4
  • Average mass262.301 Da
  • Monoisotopic mass262.120514 Da
  • ChemSpider ID16163120

More details:

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

1-(3-Méthoxyphényl)-4-oxocyclohexanecarboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 1-(3-methoxyphenyl)-4-oxo-, methyl ester [ACD/Index Name]
Methyl 1-(3-methoxyphenyl)-4-oxocyclohexanecarboxylate [ACD/IUPAC Name]
Methyl-1-(3-methoxyphenyl)-4-oxocyclohexancarboxylat [German] [ACD/IUPAC Name]
[63383-54-0] [RN]
2,4-Dimethylbenzaldehyde [ACD/IUPAC Name]
63383-54-0 [RN]
METHYL 1-(3-METHOXYPHENYL)-4-OXOCYCLOHEXANE-1-CARBOXYLATE
MFCD22423123 [MDL number]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 391.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 173.0±27.9 °C
Index of Refraction: 1.526
Molar Refractivity: 69.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.39
ACD/KOC (pH 5.5): 257.60
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.39
ACD/KOC (pH 7.4): 257.60
Polar Surface Area: 53 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 227.2±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.29E-006  (Modified Grain method)
    Subcooled liquid VP: 7.26E-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):  201.1
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  340.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.423E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -7.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7517
   Biowin2 (Non-Linear Model)     :   0.9688
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4670  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5997  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7687
   Biowin6 (MITI Non-Linear Model):   0.8053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5611
 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):  0.00968 Pa (7.26E-005 mm Hg)
  Log Koa (Koawin est  ): 9.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00031 
       Octanol/air (Koa) model:  0.00226 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0111 
       Mackay model           :  0.0242 
       Octanol/air (Koa) model:  0.153 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.1074 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0176 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  187.4
      Log Koc:  2.273 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-004  L/mol-sec
  Kb Half-Life at pH 8:      77.391  years  
  Kb Half-Life at pH 7:     773.912  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.105 (BCF = 12.73)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.632E+006  hours   (6.8E+004 days)
    Half-Life from Model Lake :  1.78E+007  hours   (7.419E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       0.00495         4.34         1000       
   Water     18              900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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