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ChemSpider 2D Image | (5,7-Dihydroxy-2,2,6-trimethyl-2H-chromen-8-yl)(phenyl)methanone | C19H18O4

(5,7-Dihydroxy-2,2,6-trimethyl-2H-chromen-8-yl)(phenyl)methanone

  • Molecular FormulaC19H18O4
  • Average mass310.344 Da
  • Monoisotopic mass310.120514 Da
  • ChemSpider ID9533727

More details:

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

(5,7-Dihydroxy-2,2,6-trimethyl-2H-chromen-8-yl)(phenyl)methanon [German] [ACD/IUPAC Name]
(5,7-Dihydroxy-2,2,6-trimethyl-2H-chromen-8-yl)(phenyl)methanone [ACD/IUPAC Name]
(5,7-Dihydroxy-2,2,6-triméthyl-2H-chromén-8-yl)(phényl)méthanone [French] [ACD/IUPAC Name]
Methanone, (5,7-dihydroxy-2,2,6-trimethyl-2H-1-benzopyran-8-yl)phenyl- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 548.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 201.5±23.6 °C
Index of Refraction: 1.615
Molar Refractivity: 87.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 5.13
ACD/BCF (pH 5.5): 4625.18
ACD/KOC (pH 5.5): 14586.40
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 2659.73
ACD/KOC (pH 7.4): 8387.97
Polar Surface Area: 67 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 250.3±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-010  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  1.548
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.222 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 :   8.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.643E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -10.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9690
   Biowin2 (Non-Linear Model)     :   0.9462
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2805  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3936
   Biowin6 (MITI Non-Linear Model):   0.1303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4875
 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):  1.35E-006 Pa (1.01E-008 mm Hg)
  Log Koa (Koawin est  ): 15.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23 
       Octanol/air (Koa) model:  1.09E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.7680 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.876 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): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.046E+004
      Log Koc:  4.484 

 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 = 2.444 (BCF = 278)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  8.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.269E+009  hours   (5.286E+007 days)
    Half-Life from Model Lake : 1.384E+010  hours   (5.767E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.000516        0.925        1000       
   Water     7.32            900          1000       
   Soil      68.6            1.8e+003     1000       
   Sediment  24.1            8.1e+003     0          
     Persistence Time: 2.36e+003 hr

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