ChemSpider 2D Image | 3-(6'-Methyl-8'-oxo-3',4'-dihydro-8'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromen]-7'-yl)propanoic acid | C21H24O5

3-(6'-Methyl-8'-oxo-3',4'-dihydro-8'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromen]-7'-yl)propanoic acid

  • Molecular FormulaC21H24O5
  • Average mass356.412 Da
  • Monoisotopic mass356.162384 Da
  • ChemSpider ID4025333

More details:






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

3-(6'-Methyl-8'-oxo-3',4'-dihydro-8'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromen]-7'-yl)propanoic acid [ACD/IUPAC Name]
Spiro[2H,8H-benzo[1,2-b:5,4-b']dipyran-2,1'-cyclohexane]-7-propanoic acid, 3,4-dihydro-6-methyl-8-oxo- [ACD/Index Name]
3-(4-methyl-2-oxo-spiro[6,7-dihydropyrano[3,2-g]chromene-8,1'-cyclohexane]-3-yl)propanoic acid
3-(4-methyl-2-oxo-spiro[6,7-dihydropyrano[3,2-g]chromene-8,1-cyclohexane]-3-yl)propanoic acid
3-(6-methyl-8-oxo-3,4-dihydro-8h-spiro[cyclohexane-1,2-pyrano[3,2-g]chromen]-7-yl)propanoic acid
3-(6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromen]-7'-yl)propanoic acid
3-(6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl)propanoic acid
3-(6-methyl-8-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-7-yl)propanoic acid
3-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromen]-7'-yl}propanoic acid
3-{6-methyl-8-oxo-4,8-dihydro-3h-spiro[cyclohexane-1,2-pyrano[3,2-g]chromene]-7-yl}propanoic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 580.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 206.8±23.6 °C
Index of Refraction: 1.606
Molar Refractivity: 94.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 388.20
ACD/KOC (pH 5.5): 1163.21
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 6.23
ACD/KOC (pH 7.4): 18.66
Polar Surface Area: 73 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 57.2±5.0 dyne/cm
Molar Volume: 274.7±5.0 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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-010  (Modified Grain method)
    Subcooled liquid VP: 1.48E-008 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):  1.593
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8029 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.868E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -9.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8269
   Biowin2 (Non-Linear Model)     :   0.9772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5690  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8017  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6149
   Biowin6 (MITI Non-Linear Model):   0.4807
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0218
 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):  1.97E-006 Pa (1.48E-008 mm Hg)
  Log Koa (Koawin est  ): 13.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52 
       Octanol/air (Koa) model:  17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.8420 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.429 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2990
      Log Koc:  3.476 

 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: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.687E+007  hours   (3.203E+006 days)
    Half-Life from Model Lake : 8.386E+008  hours   (3.494E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.0075          2.11         1000       
   Water     10.2            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  9.78            8.1e+003     0          
     Persistence Time: 1.91e+003 hr




                    

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