ChemSpider 2D Image | 2,3-Dihydroxypropyl 3-(6-isopropenyl-1,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-3-cyclohexen-1-yl)propanoate | C27H34O7

2,3-Dihydroxypropyl 3-(6-isopropenyl-1,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-3-cyclohexen-1-yl)propanoate

  • Molecular FormulaC27H34O7
  • Average mass470.555 Da
  • Monoisotopic mass470.230438 Da
  • ChemSpider ID4386275

More details:

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

2,3-Dihydroxypropyl 3-(6-isopropenyl-1,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-3-cyclohexen-1-yl)propanoate [ACD/IUPAC Name]
2,3-Dihydroxypropyl-3-(6-isopropenyl-1,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-3-cyclohexen-1-yl)propanoat [German] [ACD/IUPAC Name]
3-(6-Isopropényl-1,3-diméthyl-2-{[(2-oxo-2H-chromén-7-yl)oxy]méthyl}-3-cyclohexén-1-yl)propanoate de 2,3-dihydroxypropyle [French] [ACD/IUPAC Name]
3-Cyclohexene-1-propanoic acid, 1,3-dimethyl-6-(1-methylethenyl)-2-[[(2-oxo-2H-1-benzopyran-7-yl)oxy]methyl]-, 2,3-dihydroxypropyl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 640.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.3±3.0 kJ/mol
Flash Point: 209.9±25.0 °C
Index of Refraction: 1.546
Molar Refractivity: 127.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1273.18
ACD/KOC (pH 5.5): 5808.69
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1273.18
ACD/KOC (pH 7.4): 5808.68
Polar Surface Area: 102 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 401.3±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.88E-017  (Modified Grain method)
    Subcooled liquid VP: 2.31E-014 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):  0.4774
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2842 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.626E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -10.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6581
   Biowin2 (Non-Linear Model)     :   0.8276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5388  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7225  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6828
   Biowin6 (MITI Non-Linear Model):   0.1744
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0501
 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):  3.08E-012 Pa (2.31E-014 mm Hg)
  Log Koa (Koawin est  ): 14.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74E+005 
       Octanol/air (Koa) model:  25.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 410.7063 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.751 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    49.060001 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     33.637 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  116
      Log Koc:  2.064 

 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 = 2.333 (BCF = 215.3)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.195E+008  hours   (2.581E+007 days)
    Half-Life from Model Lake : 6.759E+009  hours   (2.816E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.0128          0.296        1000       
   Water     17.1            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  3.51            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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