ChemSpider 2D Image | MFCD03005749 | C27H22O3

MFCD03005749

  • Molecular FormulaC27H22O3
  • Average mass394.462 Da
  • Monoisotopic mass394.156891 Da
  • ChemSpider ID2574069

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

6-BENZYL-5,9-DIMETHYL-3-(4-METHYLPHENYL)-7H-FURO(3,2-G)CHROMEN-7-ONE
6-Benzyl-5,9-dimethyl-3-(4-methylphenyl)-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
6-Benzyl-5,9-dimethyl-3-(4-methylphenyl)-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
6-Benzyl-5,9-diméthyl-3-(4-méthylphényl)-7H-furo[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
7H-Furo[3,2-g][1]benzopyran-7-one, 5,9-dimethyl-3-(4-methylphenyl)-6-(phenylmethyl)- [ACD/Index Name]
MFCD03005749
370582-88-0 [RN]
4,9-dimethyl-6-(4-methylphenyl)-3-benzylfurano[3,2-g]chromen-2-one
6-benzyl-5,9-dimethyl-3-(4-methylphenyl)furo[3,2-g]chromen-7-one
6-Benzyl-5,9-dimethyl-3-p-tolyl-furo[3,2-g]chromen-7-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04029259 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 591.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.3±3.0 kJ/mol
    Flash Point: 311.7±30.1 °C
    Index of Refraction: 1.644
    Molar Refractivity: 118.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 7.76
    ACD/LogD (pH 5.5): 7.02
    ACD/BCF (pH 5.5): 127272.73
    ACD/KOC (pH 5.5): 156872.78
    ACD/LogD (pH 7.4): 7.02
    ACD/BCF (pH 7.4): 127272.73
    ACD/KOC (pH 7.4): 156872.78
    Polar Surface Area: 39 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 326.1±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) =  7.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-012  (Modified Grain method)
    Subcooled liquid VP: 3.16E-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):  0.0008468
       log Kow used: 7.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00010084 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.355E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.72  (KowWin est)
  Log Kaw used:  -6.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0260
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2651  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0004
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7685
 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):  4.21E-008 Pa (3.16E-010 mm Hg)
  Log Koa (Koawin est  ): 14.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  71.2 
       Octanol/air (Koa) model:  25 
   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 = 109.6668 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.170 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  1.09E+007
      Log Koc:  7.038 

 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 = 3.824 (BCF = 6672)
       log Kow used: 7.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.229E+004  hours   (3845 days)
    Half-Life from Model Lake : 1.007E+006  hours   (4.196E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0042          0.274        1000       
   Water     1.95            900          1000       
   Soil      28.3            1.8e+003     1000       
   Sediment  69.7            8.1e+003     0          
     Persistence Time: 3.09e+003 hr

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