ChemSpider 2D Image | MFCD02058659 | C16H16O3

MFCD02058659

  • Molecular FormulaC16H16O3
  • Average mass256.296 Da
  • Monoisotopic mass256.109955 Da
  • ChemSpider ID617124

More details:

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

3,5-DIMETHYL-6-PROPYL-7H-FURO(3,2-G)CHROMEN-7-ONE
3,5-Dimethyl-6-propyl-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
3,5-Dimethyl-6-propyl-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
3,5-Diméthyl-6-propyl-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-propyl- [ACD/Index Name]
MFCD02058659
3,5-dimethyl-6-propylfuro[3,2-g]chromen-7-one
374764-38-2 [RN]
4,6-dimethyl-3-propyl-2H-furo[3,2-g]chromen-2-one

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

EU-0014609 [DBID]
ZINC00095243 [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: 410.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.3±3.0 kJ/mol
    Flash Point: 202.3±27.3 °C
    Index of Refraction: 1.581
    Molar Refractivity: 73.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.99
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 541.62
    ACD/KOC (pH 5.5): 3150.52
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 541.62
    ACD/KOC (pH 7.4): 3150.52
    Polar Surface Area: 39 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 40.8±3.0 dyne/cm
    Molar Volume: 220.3±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-007  (Modified Grain method)
    Subcooled liquid VP: 6.32E-006 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):  2.187
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.736E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -3.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8544
   Biowin2 (Non-Linear Model)     :   0.9825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6981  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6384  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4591
   Biowin6 (MITI Non-Linear Model):   0.2969
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2427
 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):  0.000843 Pa (6.32E-006 mm Hg)
  Log Koa (Koawin est  ): 8.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00356 
       Octanol/air (Koa) model:  8.89E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.114 
       Mackay model           :  0.222 
       Octanol/air (Koa) model:  0.00706 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.8377 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.339 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): 0.168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.446E+004
      Log Koc:  4.160 

 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 = 2.906 (BCF = 804.6)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      291.8  hours   (12.16 days)
    Half-Life from Model Lake :       3318  hours   (138.2 days)

 Removal In Wastewater Treatment:
    Total removal:              65.08  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.44  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0109          0.278        1000       
   Water     14.1            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  15.9            8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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