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ChemSpider 2D Image | 4-Methyl-3-{[4-(2-methyl-2-propanyl)benzyl]oxy}-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one | C25H28O3

4-Methyl-3-{[4-(2-methyl-2-propanyl)benzyl]oxy}-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one

  • Molecular FormulaC25H28O3
  • Average mass376.488 Da
  • Monoisotopic mass376.203857 Da
  • ChemSpider ID3629068

More details:

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

4-Methyl-3-{[4-(2-methyl-2-propanyl)benzyl]oxy}-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
4-Methyl-3-{[4-(2-methyl-2-propanyl)benzyl]oxy}-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
4-Méthyl-3-{[4-(2-méthyl-2-propanyl)benzyl]oxy}-7,8,9,10-tétrahydro-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-6-one, 3-[[4-(1,1-dimethylethyl)phenyl]methoxy]-7,8,9,10-tetrahydro-4-methyl- [ACD/Index Name]
3-(4-tert-Butyl-benzyloxy)-4-methyl-7,8,9,10-tetrahydro-benzo[c]chromen-6-one
3-[(4-tert-butylbenzyl)oxy]-4-methyl-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one
3-[(4-tert-butylphenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
3-[(4-TERT-BUTYLPHENYL)METHOXY]-4-METHYL-7,8,9,10-TETRAHYDROBENZO[C]ISOCHROMEN-6-ONE
3-{[4-(tert-butyl)phenyl]methoxy}-4-methyl-7,8,9,10-tetrahydrobenzo[1,2-c]chromen-6-one
307550-18-1 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 538.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 234.5±24.7 °C
    Index of Refraction: 1.595
    Molar Refractivity: 110.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.20
    ACD/LogD (pH 5.5): 6.72
    ACD/BCF (pH 5.5): 74663.34
    ACD/KOC (pH 5.5): 107090.47
    ACD/LogD (pH 7.4): 6.72
    ACD/BCF (pH 7.4): 74663.34
    ACD/KOC (pH 7.4): 107090.47
    Polar Surface Area: 36 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 47.6±5.0 dyne/cm
    Molar Volume: 325.3±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) =  7.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-010  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  0.002127
       log Kow used: 7.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00077946 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.497E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.38  (KowWin est)
  Log Kaw used:  -5.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7451
   Biowin2 (Non-Linear Model)     :   0.9450
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1623  (months      )
   Biowin4 (Primary Survey Model) :   3.3886  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3139
   Biowin6 (MITI Non-Linear Model):   0.0938
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8187
 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):  3.04E-006 Pa (2.28E-008 mm Hg)
  Log Koa (Koawin est  ): 12.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.8314 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.840 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.877E+005
      Log Koc:  5.588 

 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 = 4.289 (BCF = 1.943e+004)
       log Kow used: 7.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6313  hours   (263.1 days)
    Half-Life from Model Lake : 6.904E+004  hours   (2876 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.000264        0.0254       1000       
   Water     1.47            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.5            1.3e+004     0          
     Persistence Time: 4.62e+003 hr

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