ChemSpider 2D Image | MFCD02057184 | C15H16O3

MFCD02057184

  • Molecular FormulaC15H16O3
  • Average mass244.286 Da
  • Monoisotopic mass244.109940 Da
  • ChemSpider ID745458

More details:

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

2H-1-Benzopyran-2-one, 4-methyl-7-[(3-methyl-2-buten-1-yl)oxy]- [ACD/Index Name]
4-METHYL-7-((3-METHYL-2-BUTENYL)OXY)-2H-CHROMEN-2-ONE
4-Methyl-7-[(3-methyl-2-buten-1-yl)oxy]-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-Methyl-7-[(3-methyl-2-buten-1-yl)oxy]-2H-chromen-2-one [ACD/IUPAC Name]
4-Méthyl-7-[(3-méthyl-2-butén-1-yl)oxy]-2H-chromén-2-one [French] [ACD/IUPAC Name]
MFCD02057184
36298-15-4 [RN]
4-methyl-7-(3-methylbut-2-enoxy)chromen-2-one
4-methyl-7-(3-methylbut-2-enyloxy)chromen-2-one
4-Methyl-7-(3-methyl-but-2-enyloxy)-chromen-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Enamine_002311 [DBID]
ZINC00388777 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 398.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.9±3.0 kJ/mol
    Flash Point: 168.4±22.5 °C
    Index of Refraction: 1.550
    Molar Refractivity: 69.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.25
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 277.82
    ACD/KOC (pH 5.5): 1953.66
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 277.82
    ACD/KOC (pH 7.4): 1953.66
    Polar Surface Area: 36 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 38.6±3.0 dyne/cm
    Molar Volume: 218.5±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-006  (Modified Grain method)
    Subcooled liquid VP: 2.64E-005 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):  10.84
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6704 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.020E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -4.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9373
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7414  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8014  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6120
   Biowin6 (MITI Non-Linear Model):   0.5368
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5399
 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):  0.00352 Pa (2.64E-005 mm Hg)
  Log Koa (Koawin est  ): 8.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000852 
       Octanol/air (Koa) model:  2.57E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0299 
       Mackay model           :  0.0638 
       Octanol/air (Koa) model:  0.00205 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.2711 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.890 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    56.650002 E-17 cm3/molecule-sec
      Half-Life =     0.020 Days (at 7E11 mol/cm3)
      Half-Life =     29.130 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0468 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1668
      Log Koc:  3.222 

 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 = 2.339 (BCF = 218.2)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      441.5  hours   (18.4 days)
    Half-Life from Model Lake :       4948  hours   (206.2 days)

 Removal In Wastewater Treatment:
    Total removal:              27.90  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.52  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.017           0.381        1000       
   Water     17.1            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  3.59            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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