ChemSpider 2D Image | 11-(4-Hydroxyphenyl)-2,2,6,6-tetramethyl-3,4-dihydro-2H,6H,12H-dipyrano[2,3-f:2',3'-h]chromen-12-one | C25H24O5


  • Molecular FormulaC25H24O5
  • Average mass404.455 Da
  • Monoisotopic mass404.162384 Da
  • ChemSpider ID912734

More details:

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

11-(4-Hydroxyphenyl)-2,2,6,6-tetramethyl-3,4-dihydro-2H,6H,12H-dipyrano[2,3-f:2',3'-h]chromen-12-on [German] [ACD/IUPAC Name]
11-(4-Hydroxyphenyl)-2,2,6,6-tetramethyl-3,4-dihydro-2H,6H,12H-dipyrano[2,3-f:2',3'-h]chromen-12-one [ACD/IUPAC Name]
11-(4-Hydroxyphényl)-2,2,6,6-tétraméthyl-3,4-dihydro-2H,6H,12H-dipyrano[2,3-f:2',3'-h]chromén-12-one [French] [ACD/IUPAC Name]
2H,6H,12H-Benzo[1,2-b:3,4-b':5,6-b'']tripyran-12-one, 3,4-dihydro-11-(4-hydroxyphenyl)-2,2,6,6-tetramethyl- [ACD/Index Name]
5745-54-0 [RN]

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

BAS 00015473 [DBID]
DivK1c_007044 [DBID]
KBio1_001988 [DBID]
KBio2_000677 [DBID]
KBio2_003245 [DBID]
KBio2_005813 [DBID]
KBioSS_000677 [DBID]
SpecPlus_000948 [DBID]
Spectrum_000197 [DBID]
ZINC00756489 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 608.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.7±3.0 kJ/mol
    Flash Point: 210.7±25.0 °C
    Index of Refraction: 1.608
    Molar Refractivity: 111.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 6.36
    ACD/LogD (pH 5.5): 5.76
    ACD/BCF (pH 5.5): 14085.02
    ACD/KOC (pH 5.5): 32453.28
    ACD/LogD (pH 7.4): 5.76
    ACD/BCF (pH 7.4): 13995.73
    ACD/KOC (pH 7.4): 32247.55
    Polar Surface Area: 65 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 46.8±3.0 dyne/cm
    Molar Volume: 323.6±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) =  6.57
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  535.53  (Adapted Stein & Brown method)
        Melting Pt (deg C):  229.20  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.38E-012  (Modified Grain method)
        Subcooled liquid VP: 3.72E-010 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):  0.02682
           log Kow used: 6.57 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0095769 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ketones
           Vinyl/Allyl Ethers
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.04E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.723E-011 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.57  (KowWin est)
      Log Kaw used:  -12.541  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.111
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7602
       Biowin2 (Non-Linear Model)     :   0.8315
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6658  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.1376  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4289
       Biowin6 (MITI Non-Linear Model):   0.0905
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7719
     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):  4.96E-008 Pa (3.72E-010 mm Hg)
      Log Koa (Koawin est  ): 19.111
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  60.5 
           Octanol/air (Koa) model:  3.17E+006 
       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 = 294.0287 E-12 cm3/molecule-sec
          Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    26.192 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    12.600000 E-17 cm3/molecule-sec
          Half-Life =     0.091 Days (at 7E11 mol/cm3)
          Half-Life =      2.183 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    :  4.111E+005
          Log Koc:  5.614 
     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 = 3.518 (BCF = 3297)
           log Kow used: 6.57 (estimated)
     Volatilization from Water:
        Henry LC:  7.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.673E+011  hours   (6.969E+009 days)
        Half-Life from Model Lake : 1.825E+012  hours   (7.603E+010 days)
     Removal In Wastewater Treatment:
        Total removal:              93.52  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    92.75  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       2.41e-005       0.624        1000       
       Water     0.777           4.32e+003    1000       
       Soil      55              8.64e+003    1000       
       Sediment  44.2            3.89e+004    0          
         Persistence Time: 1.43e+004 hr

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