ChemSpider 2D Image | 3-(6-Isopropylidene-2,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}cyclohexyl)propanoic acid | C24H30O5

3-(6-Isopropylidene-2,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}cyclohexyl)propanoic acid

  • Molecular FormulaC24H30O5
  • Average mass398.492 Da
  • Monoisotopic mass398.209320 Da
  • ChemSpider ID3430215

More details:






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

3-(6-Isopropyliden-2,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}cyclohexyl)propansäure [German] [ACD/IUPAC Name]
3-(6-Isopropylidene-2,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}cyclohexyl)propanoic acid [ACD/IUPAC Name]
Acide 3-(6-isopropylidène-2,3-diméthyl-2-{[(2-oxo-2H-chromén-7-yl)oxy]méthyl}cyclohexyl)propanoïque [French] [ACD/IUPAC Name]
Cyclohexanepropanoic acid, 2,3-dimethyl-6-(1-methylethylidene)-2-[[(2-oxo-2H-1-benzopyran-7-yl)oxy]methyl]- [ACD/Index Name]
2,3-Dimethyl-6-(dimethylethylidene)-2-[[(2-oxo-2H-1-benzopyran-7-yl)oxy]methyl]cyclohexanepropanoic acid
3-(2,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl)propanoic acid
3-(2,3-dimethyl-2-{[(2-oxochromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl)propanoic acid
Asacoumarin B
Galbanic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 573.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 193.6±22.2 °C
Index of Refraction: 1.539
Molar Refractivity: 110.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 1859.60
ACD/KOC (pH 5.5): 4402.27
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 29.57
ACD/KOC (pH 7.4): 70.00
Polar Surface Area: 73 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 352.6±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-011  (Modified Grain method)
    Subcooled liquid VP: 2.43E-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):  0.1886
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1029 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.003E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -6.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2734
   Biowin2 (Non-Linear Model)     :   0.0439
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6026  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3658
   Biowin6 (MITI Non-Linear Model):   0.0328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1658
 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):  3.24E-007 Pa (2.43E-009 mm Hg)
  Log Koa (Koawin est  ): 12.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26 
       Octanol/air (Koa) model:  0.413 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 363.1838 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.204 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   124.860001 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     13.217 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2331
      Log Koc:  3.368 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.202E+005  hours   (1.334E+004 days)
    Half-Life from Model Lake : 3.493E+006  hours   (1.456E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.00452         0.168        1000       
   Water     8.11            900          1000       
   Soil      49.2            1.8e+003     1000       
   Sediment  42.7            8.1e+003     0          
     Persistence Time: 1.77e+003 hr




                    

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