ChemSpider 2D Image | 6-Chloro-4-methyl-2-oxo-2H-chromen-7-yl cyclohexanecarboxylate | C17H17ClO4

6-Chloro-4-methyl-2-oxo-2H-chromen-7-yl cyclohexanecarboxylate

  • Molecular FormulaC17H17ClO4
  • Average mass320.767 Da
  • Monoisotopic mass320.081543 Da
  • ChemSpider ID705703

More details:

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

6-Chlor-4-methyl-2-oxo-2H-chromen-7-yl-cyclohexancarboxylat [German] [ACD/IUPAC Name]
6-Chloro-4-methyl-2-oxo-2H-chromen-7-yl cyclohexanecarboxylate [ACD/IUPAC Name]
Cyclohexanecarboxylate de 6-chloro-4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 6-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl ester [ACD/Index Name]
(6-chloro-4-methyl-2-oxochromen-7-yl) cyclohexanecarboxylate
6-chloro-4-methyl-2-oxochromen-7-yl cyclohexanecarboxylate
Cyclohexanecarboxylic acid 6-chloro-4-methyl-2-oxo-2H-chromen-7-yl ester
MFCD03029950

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

ZINC00306482 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 480.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 189.2±27.7 °C
    Index of Refraction: 1.574
    Molar Refractivity: 81.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.79
    ACD/LogD (pH 5.5): 4.52
    ACD/BCF (pH 5.5): 1600.56
    ACD/KOC (pH 5.5): 6842.51
    ACD/LogD (pH 7.4): 4.52
    ACD/BCF (pH 7.4): 1600.56
    ACD/KOC (pH 7.4): 6842.51
    Polar Surface Area: 53 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 247.2±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-008  (Modified Grain method)
    Subcooled liquid VP: 8.7E-007 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):  0.3038
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2615 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.293E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -5.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7608
   Biowin2 (Non-Linear Model)     :   0.9900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5641  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6775  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5856
   Biowin6 (MITI Non-Linear Model):   0.3274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1271
 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):  0.000116 Pa (8.7E-007 mm Hg)
  Log Koa (Koawin est  ): 10.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0259 
       Octanol/air (Koa) model:  0.00607 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.483 
       Mackay model           :  0.674 
       Octanol/air (Koa) model:  0.327 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.2218 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.272 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.579 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4082
      Log Koc:  3.611 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.343 (BCF = 2204)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5960  hours   (248.3 days)
    Half-Life from Model Lake : 6.517E+004  hours   (2715 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       0.0417          1.54         1000       
   Water     9.29            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  36.1            8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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