Found 590 results

Search term: MF = 'C_{23}H_{26}O_{5}'
ChemSpider 2D Image | 3-[(1S,2S,6S)-6-Isopropenyl-1-methyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-3-cyclohexen-1-yl]propanoic acid | C23H26O5

3-[(1S,2S,6S)-6-Isopropenyl-1-methyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-3-cyclohexen-1-yl]propanoic acid

  • Molecular FormulaC23H26O5
  • Average mass382.449 Da
  • Monoisotopic mass382.178009 Da
  • ChemSpider ID5442130

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

3-[(1S,2S,6S)-6-Isopropenyl-1-methyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-3-cyclohexen-1-yl]propanoic acid [ACD/IUPAC Name]
3-[(1S,2S,6S)-6-Isopropenyl-1-methyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-3-cyclohexen-1-yl]propansäure [German] [ACD/IUPAC Name]
3-Cyclohexene-1-propanoic acid, 1-methyl-6-(1-methylethenyl)-2-[[(2-oxo-2H-1-benzopyran-7-yl)oxy]methyl]-, (1S,2S,6S)- [ACD/Index Name]
Acide 3-[(1S,2S,6S)-6-isopropényl-1-méthyl-2-{[(2-oxo-2H-chromén-7-yl)oxy]méthyl}-3-cyclohexén-1-yl]propanoïque [French] [ACD/IUPAC Name]
3-((1S,2S,6S)-1-methyl-2-(((2-oxo-2H-chromen-7-yl)oxy)methyl)-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl)propanoic acid
3-[(1S,2S,6S)-1-methyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid
956246-69-8 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 572.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.2±3.0 kJ/mol
    Flash Point: 197.0±23.6 °C
    Index of Refraction: 1.552
    Molar Refractivity: 105.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.00
    ACD/LogD (pH 5.5): 4.14
    ACD/BCF (pH 5.5): 517.40
    ACD/KOC (pH 5.5): 1771.41
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 8.24
    ACD/KOC (pH 7.4): 28.21
    Polar Surface Area: 73 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 329.5±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-011  (Modified Grain method)
    Subcooled liquid VP: 5.07E-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):  0.9086
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4276 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 :   1.73E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.961E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -7.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2810
   Biowin2 (Non-Linear Model)     :   0.0546
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6380  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4177
   Biowin6 (MITI Non-Linear Model):   0.0439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1808
 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):  6.76E-007 Pa (5.07E-009 mm Hg)
  Log Koa (Koawin est  ): 11.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.44 
       Octanol/air (Koa) model:  0.182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.936 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 364.6842 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.117 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.060001 E-17 cm3/molecule-sec
      Half-Life =     0.044 Days (at 7E11 mol/cm3)
      Half-Life =      1.055 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1410
      Log Koc:  3.149 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.619E+005  hours   (2.758E+004 days)
    Half-Life from Model Lake :  7.22E+006  hours   (3.008E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.0155          0.422        1000       
   Water     13.8            900          1000       
   Soil      69.1            1.8e+003     1000       
   Sediment  17              8.1e+003     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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