ChemSpider 2D Image | 4-Formyl-2-methoxyphenyl cyclohexanecarboxylate | C15H18O4

4-Formyl-2-methoxyphenyl cyclohexanecarboxylate

  • Molecular FormulaC15H18O4
  • Average mass262.301 Da
  • Monoisotopic mass262.120514 Da
  • ChemSpider ID3700586

More details:

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

4-Formyl-2-methoxyphenyl cyclohexanecarboxylate [ACD/IUPAC Name]
4-Formyl-2-methoxyphenyl-cyclohexancarboxylat [German] [ACD/IUPAC Name]
588674-77-5 [RN]
Cyclohexanecarboxylate de 4-formyl-2-méthoxyphényle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-formyl-2-methoxyphenyl ester [ACD/Index Name]
(4-formyl-2-methoxyphenyl) cyclohexanecarboxylate
4-formyl-2-methoxyphenylcyclohexanecarboxylate
Cyclohexanecarboxylic acid 4-formyl-2-methoxy-phenyl ester
VS-05601

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

MFCD03422486 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 380.1±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.8±3.0 kJ/mol
    Flash Point: 167.2±23.8 °C
    Index of Refraction: 1.552
    Molar Refractivity: 71.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.16
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 102.39
    ACD/KOC (pH 5.5): 956.24
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 102.39
    ACD/KOC (pH 7.4): 956.24
    Polar Surface Area: 53 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 45.1±3.0 dyne/cm
    Molar Volume: 225.3±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.81E-006  (Modified Grain method)
    Subcooled liquid VP: 6.22E-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):  15.2
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92.164 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.773E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -6.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2134
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7239  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9720  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0183
   Biowin6 (MITI Non-Linear Model):   0.9478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3820
 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):  0.00829 Pa (6.22E-005 mm Hg)
  Log Koa (Koawin est  ): 9.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000362 
       Octanol/air (Koa) model:  0.00158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0129 
       Mackay model           :  0.0281 
       Octanol/air (Koa) model:  0.112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.6943 E-12 cm3/molecule-sec
      Half-Life =     0.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.809 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0205 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  242.6
      Log Koc:  2.385 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.388E-001  L/mol-sec
  Kb Half-Life at pH 8:      18.280  days   
  Kb Half-Life at pH 7:     182.803  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.116 (BCF = 130.7)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.45E+004  hours   (2271 days)
    Half-Life from Model Lake : 5.947E+005  hours   (2.478E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.0897          7.62         1000       
   Water     13.2            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  1.4             8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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