ChemSpider 2D Image | 6-Benzyl-3,5-dimethyl-7H-furo[3,2-g]chromen-7-one | C20H16O3

6-Benzyl-3,5-dimethyl-7H-furo[3,2-g]chromen-7-one

  • Molecular FormulaC20H16O3
  • Average mass304.339 Da
  • Monoisotopic mass304.109955 Da
  • ChemSpider ID741674

More details:

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

6-Benzyl-3,5-dimethyl-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
6-Benzyl-3,5-dimethyl-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
6-Benzyl-3,5-diméthyl-7H-furo[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
7H-Furo[3,2-g][1]benzopyran-7-one, 3,5-dimethyl-6-(phenylmethyl)- [ACD/Index Name]
374706-88-4 [RN]
3-benzyl-4,6-dimethyl-2H-furo[3,2-g]chromen-2-one
4,6-dimethyl-3-benzylfurano[3,2-g]chromen-2-one
6-Benzyl-3,5-dimethyl-furo[3,2-g]chromen-7-one
6-BENZYL-3,5-DIMETHYLFURO[3,2-G]CHROMEN-7-ONE
MFCD01881806

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

AO-375/15244012 [DBID]
MLS000573500 [DBID]
SMR000195002 [DBID]
ZINC00383200 [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: 492.8±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 251.8±25.4 °C
    Index of Refraction: 1.644
    Molar Refractivity: 88.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.54
    ACD/LogD (pH 5.5): 4.84
    ACD/BCF (pH 5.5): 2818.52
    ACD/KOC (pH 5.5): 10259.36
    ACD/LogD (pH 7.4): 4.84
    ACD/BCF (pH 7.4): 2818.52
    ACD/KOC (pH 7.4): 10259.36
    Polar Surface Area: 39 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 50.1±3.0 dyne/cm
    Molar Volume: 244.6±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-009  (Modified Grain method)
    Subcooled liquid VP: 1.98E-007 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):  0.2787
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.069137 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.179E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -5.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0143
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5391  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5054  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2024
   Biowin6 (MITI Non-Linear Model):   0.0659
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1105
 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):  2.64E-005 Pa (1.98E-007 mm Hg)
  Log Koa (Koawin est  ): 10.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  0.0104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.804 
       Mackay model           :  0.901 
       Octanol/air (Koa) model:  0.455 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.1518 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.294 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): 0.852 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.71E+005
      Log Koc:  5.233 

 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 = 3.464 (BCF = 2913)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6903  hours   (287.6 days)
    Half-Life from Model Lake : 7.545E+004  hours   (3144 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       0.00736         0.277        1000       
   Water     8.01            900          1000       
   Soil      49              1.8e+003     1000       
   Sediment  43              8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement