ChemSpider 2D Image | Cyclokievitone | C20H18O6

Cyclokievitone

  • Molecular FormulaC20H18O6
  • Average mass354.353 Da
  • Monoisotopic mass354.110352 Da
  • ChemSpider ID138019

More details:

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

3-(2,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2,3-dihydro-4H,8H-pyrano[2,3-f]chromen-4-on [German] [ACD/IUPAC Name]
3-(2,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2,3-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one [ACD/IUPAC Name]
3-(2,4-Dihydroxyphényl)-5-hydroxy-8,8-diméthyl-2,3-dihydro-4H,8H-pyrano[2,3-f]chromén-4-one [French] [ACD/IUPAC Name]
4H,8H-Benzo(1,2-b:3,4-b')dipyran-4-one, 3-(2,4-dihydroxyphenyl)-2,3-dihydro-5-hydroxy-8,8-dimethyl-
4H,8H-Benzo[1,2-b:3,4-b']dipyran-4-one, 3-(2,4-dihydroxyphenyl)-2,3-dihydro-5-hydroxy-8,8-dimethyl- [ACD/Index Name]
74175-82-9 [RN]
Cyclokievitone
1'',2''-Dehydrocyclokievitone
1081560-89-5 [RN]
3-(2,4-Dihydroxyphenyl)-2,3-dihydro-5-hydroxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one, 9CI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

99EDA7W2K8 [DBID]
UNII:99EDA7W2K8 [DBID]
C10207 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 637.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.5±3.0 kJ/mol
Flash Point: 232.9±25.0 °C
Index of Refraction: 1.657
Molar Refractivity: 93.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 612.07
ACD/KOC (pH 5.5): 3428.44
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 332.63
ACD/KOC (pH 7.4): 1863.16
Polar Surface Area: 96 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 61.1±3.0 dyne/cm
Molar Volume: 252.9±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-013  (Modified Grain method)
    Subcooled liquid VP: 6.76E-011 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):  4.945
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.241 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.15E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.290E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -16.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0677
   Biowin2 (Non-Linear Model)     :   0.9734
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1595  (months      )
   Biowin4 (Primary Survey Model) :   3.3656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4825
   Biowin6 (MITI Non-Linear Model):   0.2166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1811
 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):  9.01E-009 Pa (6.76E-011 mm Hg)
  Log Koa (Koawin est  ): 20.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  333 
       Octanol/air (Koa) model:  1.4E+008 
   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 = 285.0844 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.013 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  4.086E+004
      Log Koc:  4.611 

 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 = 1.752 (BCF = 56.54)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  8.15E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.352E+015  hours   (5.635E+013 days)
    Half-Life from Model Lake : 1.475E+016  hours   (6.147E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       7.3e-008        0.843        1000       
   Water     8.09            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.77            1.3e+004     0          
     Persistence Time: 3e+003 hr

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