ChemSpider 2D Image | Isobutyl 4-methyl-2-oxo-2H-chromen-7-yl carbonate | C15H16O5

Isobutyl 4-methyl-2-oxo-2H-chromen-7-yl carbonate

  • Molecular FormulaC15H16O5
  • Average mass276.284 Da
  • Monoisotopic mass276.099762 Da
  • ChemSpider ID794290

More details:

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

Carbonate d'isobutyle et de 4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
Carbonic acid, 4-methyl-2-oxo-2H-1-benzopyran-7-yl 2-methylpropyl ester [ACD/Index Name]
Isobutyl 4-methyl-2-oxo-2H-chromen-7-yl carbonate [ACD/IUPAC Name]
Isobutyl-4-methyl-2-oxo-2H-chromen-7-ylcarbonat [German] [ACD/IUPAC Name]
(4-methyl-2-oxochromen-7-yl) 2-methylpropyl carbonate
401466-74-8 [RN]
4-METHYL-2-OXO-2H-CHROMEN-7-YL 2-METHYLPROPYL CARBONATE
4-METHYL-2-OXOCHROMEN-7-YL 2-METHYLPROPYL CARBONATE
isobutyl (4-methyl-2-oxo-2H-chromen-7-yl) carbonate

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

ZINC00491135 [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: 417.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.0±3.0 kJ/mol
    Flash Point: 185.3±28.8 °C
    Index of Refraction: 1.536
    Molar Refractivity: 71.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 60.82
    ACD/KOC (pH 5.5): 658.59
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 60.82
    ACD/KOC (pH 7.4): 658.59
    Polar Surface Area: 62 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 42.4±3.0 dyne/cm
    Molar Volume: 229.0±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-006  (Modified Grain method)
    Subcooled liquid VP: 7.22E-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):  165
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.771 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.02E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.979E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -2.609  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7902
   Biowin2 (Non-Linear Model)     :   0.9595
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7288  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6781  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2586
   Biowin6 (MITI Non-Linear Model):   0.0757
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3353
 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):  0.000963 Pa (7.22E-006 mm Hg)
  Log Koa (Koawin est  ): 4.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00312 
       Octanol/air (Koa) model:  2.23E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.101 
       Mackay model           :  0.2 
       Octanol/air (Koa) model:  1.79E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.2289 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.075000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.527 Hrs
   Fraction sorbed to airborne particulates (phi): 0.15 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  838.4
      Log Koc:  2.923 

 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 = 1.111 (BCF = 12.91)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.02E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.86  hours
    Half-Life from Model Lake :      334.2  hours   (13.93 days)

 Removal In Wastewater Treatment:
    Total removal:               5.74  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  percent
    Total to Air:                3.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0927          0.988        1000       
   Water     23.6            900          1000       
   Soil      76.2            1.8e+003     1000       
   Sediment  0.149           8.1e+003     0          
     Persistence Time: 730 hr

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