ChemSpider 2D Image | 2-Methyl-3-phenyl-5-propyl-7H-furo[3,2-g]chromen-7-one | C21H18O3

2-Methyl-3-phenyl-5-propyl-7H-furo[3,2-g]chromen-7-one

  • Molecular FormulaC21H18O3
  • Average mass318.366 Da
  • Monoisotopic mass318.125580 Da
  • ChemSpider ID617082

More details:






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

2-Methyl-3-phenyl-5-propyl-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
2-Methyl-3-phenyl-5-propyl-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
2-Méthyl-3-phényl-5-propyl-7H-furo[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
7H-Furo[3,2-g][1]benzopyran-7-one, 2-methyl-3-phenyl-5-propyl- [ACD/Index Name]
2-methyl-3-phenyl-5-propylfuro[3,2-g]chromen-7-one
2-Methyl-3-phenyl-5-propyl-furo[3,2-g]chromen-7-one
374761-71-4 [RN]
7-methyl-6-phenyl-4-propyl-2H-furo[3,2-g]chromen-2-one
7-methyl-6-phenyl-4-propylfurano[3,2-g]chromen-2-one
c21h18o3
More...

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

EU-0047979 [DBID]
ZINC00095181 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 494.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 253.0±25.4 °C
Index of Refraction: 1.614
Molar Refractivity: 93.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 5.48
ACD/BCF (pH 5.5): 8655.01
ACD/KOC (pH 5.5): 22902.67
ACD/LogD (pH 7.4): 5.48
ACD/BCF (pH 7.4): 8655.01
ACD/KOC (pH 7.4): 22902.67
Polar Surface Area: 39 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 267.6±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-010  (Modified Grain method)
    Subcooled liquid VP: 4.24E-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):  0.08773
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013127 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.961E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -5.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9529
   Biowin2 (Non-Linear Model)     :   0.9929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5830  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5537  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3131
   Biowin6 (MITI Non-Linear Model):   0.1030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0852
 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):  5.65E-006 Pa (4.24E-008 mm Hg)
  Log Koa (Koawin est  ): 11.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.531 
       Octanol/air (Koa) model:  0.0302 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.707 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.2306 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.320 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.305E+005
      Log Koc:  5.519 

 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 = 3.842 (BCF = 6958)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6614  hours   (275.6 days)
    Half-Life from Model Lake :  7.23E+004  hours   (3012 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  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       0.0217          1.14         1000       
   Water     4.52            900          1000       
   Soil      37.9            1.8e+003     1000       
   Sediment  57.6            8.1e+003     0          
     Persistence Time: 2.38e+003 hr




                    

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