ChemSpider 2D Image | 3-Benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl cyclohexanecarboxylate | C25H26O4

3-Benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl cyclohexanecarboxylate

  • Molecular FormulaC25H26O4
  • Average mass390.471 Da
  • Monoisotopic mass390.183105 Da
  • ChemSpider ID2180417

More details:

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

3-Benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl cyclohexanecarboxylate [ACD/IUPAC Name]
3-Benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl-cyclohexancarboxylat [German] [ACD/IUPAC Name]
Cyclohexanecarboxylate de 3-benzyl-4,8-diméthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4,8-dimethyl-2-oxo-3-(phenylmethyl)-2H-1-benzopyran-7-yl ester [ACD/Index Name]
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) cyclohexanecarboxylate
4,8-dimethyl-2-oxo-3-benzylchromen-7-yl cyclohexanecarboxylate
405918-68-5 [RN]
Cyclohexanecarboxylic acid 3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl ester
MFCD02331273

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

ZINC02995692 [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: 553.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.4±3.0 kJ/mol
    Flash Point: 280.0±28.5 °C
    Index of Refraction: 1.590
    Molar Refractivity: 110.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.58
    ACD/LogD (pH 5.5): 6.29
    ACD/BCF (pH 5.5): 35608.93
    ACD/KOC (pH 5.5): 63036.14
    ACD/LogD (pH 7.4): 6.29
    ACD/BCF (pH 7.4): 35608.93
    ACD/KOC (pH 7.4): 63036.14
    Polar Surface Area: 53 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 327.8±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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.26E-011  (Modified Grain method)
    Subcooled liquid VP: 7.47E-009 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):  0.01911
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.031187 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.683E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -3.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0928
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5638  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6786  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3476
   Biowin6 (MITI Non-Linear Model):   0.0971
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0678
 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):  9.96E-007 Pa (7.47E-009 mm Hg)
  Log Koa (Koawin est  ): 10.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.01 
       Octanol/air (Koa) model:  0.00331 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.209 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 277.1065 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.791 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    39.487499 E-17 cm3/molecule-sec
      Half-Life =     0.029 Days (at 7E11 mol/cm3)
      Half-Life =     41.791 Min
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.798E+005
      Log Koc:  5.255 

 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 = 4.046 (BCF = 1.112e+004)
       log Kow used: 6.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      443.6  hours   (18.48 days)
    Half-Life from Model Lake :       5005  hours   (208.5 days)

 Removal In Wastewater Treatment:
    Total removal:              92.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.95  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       0.00721         0.398        1000       
   Water     3.48            900          1000       
   Soil      33.7            1.8e+003     1000       
   Sediment  62.8            8.1e+003     0          
     Persistence Time: 2.6e+003 hr

    Click to predict properties on the Chemicalize site


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