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ChemSpider 2D Image | MFCD02059207 | C16H16O3

MFCD02059207

  • Molecular FormulaC16H16O3
  • Average mass256.296 Da
  • Monoisotopic mass256.109955 Da
  • ChemSpider ID617234

More details:

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

7H-Furo[2,3-f][1]benzopyran-7-one, 9-ethyl-2,3,4-trimethyl- [ACD/Index Name]
9-ETHYL-2,3,4-TRIMETHYL-7H-FURO(2,3-F)CHROMEN-7-ONE
9-Ethyl-2,3,4-trimethyl-7H-furo[2,3-f]chromen-7-on [German] [ACD/IUPAC Name]
9-Ethyl-2,3,4-trimethyl-7H-furo[2,3-f]chromen-7-one [ACD/IUPAC Name]
9-Éthyl-2,3,4-triméthyl-7H-furo[2,3-f]chromén-7-one [French] [ACD/IUPAC Name]
MFCD02059207
374761-06-5 [RN]
9-ethyl-2,3,4-trimethylfurano[2,3-f]chromen-7-one
9-ethyl-2,3,4-trimethylfuro[2,3-f]chromen-7-one

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

EU-0081404 [DBID]
ZINC00095436 [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: 430.8±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.6±3.0 kJ/mol
    Flash Point: 214.3±25.4 °C
    Index of Refraction: 1.590
    Molar Refractivity: 73.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.79
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 498.05
    ACD/KOC (pH 5.5): 2966.96
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 498.05
    ACD/KOC (pH 7.4): 2966.96
    Polar Surface Area: 39 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 42.3±3.0 dyne/cm
    Molar Volume: 218.4±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-007  (Modified Grain method)
    Subcooled liquid VP: 5.98E-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):  1.959
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.85831 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.526E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -4.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9637
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5484  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5013  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4820
   Biowin6 (MITI Non-Linear Model):   0.2874
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3299
 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):  0.000797 Pa (5.98E-006 mm Hg)
  Log Koa (Koawin est  ): 8.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00376 
       Octanol/air (Koa) model:  0.000175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.12 
       Mackay model           :  0.231 
       Octanol/air (Koa) model:  0.0138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.6588 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 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): 0.176 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.297E+004
      Log Koc:  4.113 

 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 = 2.949 (BCF = 888.9)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      497.6  hours   (20.73 days)
    Half-Life from Model Lake :       5562  hours   (231.8 days)

 Removal In Wastewater Treatment:
    Total removal:              67.81  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.17  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.029           0.768        1000       
   Water     13.7            900          1000       
   Soil      68.6            1.8e+003     1000       
   Sediment  17.7            8.1e+003     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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