ChemSpider 2D Image | (6'-Methyl-8'-oxo-3',4'-dihydro-8'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromen]-7'-yl)acetic acid | C20H22O5

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

  • Molecular FormulaC20H22O5
  • Average mass342.386 Da
  • Monoisotopic mass342.146729 Da
  • ChemSpider ID4148378

More details:






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

(6'-Methyl-8'-oxo-3',4'-dihydro-8'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromen]-7'-yl)acetic acid [ACD/IUPAC Name]
2-(6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromen]-7'-yl)acetic acid
864763-36-0 [RN]
Spiro[2H,8H-benzo[1,2-b:5,4-b']dipyran-2,1'-cyclohexane]-7-acetic acid, 3,4-dihydro-6-methyl-8-oxo- [ACD/Index Name]
(6'-Methyl-8'-oxo-3',4'-dihydro-8'H-spiro[cyclohex ane-1,2'-pyrano[3,2-g]chromen]-7'-yl)acetic acid
2-(4-methyl-2-oxo-spiro[6,7-dihydropyrano[3,2-g]chromene-8,1'-cyclohexane]-3-yl)acetic acid
2-(6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl)acetic acid
2-(6-methyl-8-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-7-yl)acetic acid
2-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromen]-7'-yl}acetic acid
2-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetic 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: 569.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 205.6±23.6 °C
Index of Refraction: 1.614
Molar Refractivity: 90.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 67.47
ACD/KOC (pH 5.5): 230.39
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 1.49
ACD/KOC (pH 7.4): 5.07
Polar Surface Area: 73 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 58.6±5.0 dyne/cm
Molar Volume: 258.5±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-010  (Modified Grain method)
    Subcooled liquid VP: 2.91E-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):  5.085
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2734 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.648E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -9.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8336
   Biowin2 (Non-Linear Model)     :   0.9812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6000  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8220  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6072
   Biowin6 (MITI Non-Linear Model):   0.4746
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0478
 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):  3.88E-006 Pa (2.91E-008 mm Hg)
  Log Koa (Koawin est  ): 13.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.773 
       Octanol/air (Koa) model:  7.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.5321 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.491 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): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1621
      Log Koc:  3.210 

 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: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.954E+007  hours   (4.147E+006 days)
    Half-Life from Model Lake : 1.086E+009  hours   (4.524E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.00326         2.13         1000       
   Water     11              900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  3.43            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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