ChemSpider 2D Image | 6,7-Dibutoxy-4-methyl-2H-chromen-2-one | C18H24O4

6,7-Dibutoxy-4-methyl-2H-chromen-2-one

  • Molecular FormulaC18H24O4
  • Average mass304.381 Da
  • Monoisotopic mass304.167450 Da
  • ChemSpider ID1649390

More details:

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

2H-1-Benzopyran-2-one, 6,7-dibutoxy-4-methyl- [ACD/Index Name]
6,7-Dibutoxy-4-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
6,7-Dibutoxy-4-methyl-2H-chromen-2-one [ACD/IUPAC Name]
6,7-Dibutoxy-4-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
314744-07-5 [RN]
6,7-dibutoxy-4-methylchromen-2-one
MFCD00708016

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

BIM-0017540.P001 [DBID]
CBMicro_017424 [DBID]
CDS1_003920 [DBID]
DivK1c_004960 [DBID]
ZINC02854187 [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: 444.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±3.0 kJ/mol
    Flash Point: 194.9±28.8 °C
    Index of Refraction: 1.519
    Molar Refractivity: 85.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.53
    ACD/LogD (pH 5.5): 4.77
    ACD/BCF (pH 5.5): 2492.30
    ACD/KOC (pH 5.5): 9394.70
    ACD/LogD (pH 7.4): 4.77
    ACD/BCF (pH 7.4): 2492.30
    ACD/KOC (pH 7.4): 9394.70
    Polar Surface Area: 45 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 37.8±3.0 dyne/cm
    Molar Volume: 282.1±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.16E-008  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  1.233
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.090712 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.651E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -5.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2575
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1472  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3299  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8611
   Biowin6 (MITI Non-Linear Model):   0.8499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3814
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000261 Pa (1.96E-006 mm Hg)
  Log Koa (Koawin est  ): 9.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0115 
       Octanol/air (Koa) model:  0.00128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.293 
       Mackay model           :  0.479 
       Octanol/air (Koa) model:  0.093 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.2765 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.752 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): 0.386 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4919
      Log Koc:  3.692 

 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 = 2.882 (BCF = 761.7)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4889  hours   (203.7 days)
    Half-Life from Model Lake : 5.348E+004  hours   (2228 days)

 Removal In Wastewater Treatment:
    Total removal:              63.63  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.04  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       0.111           1.28         1000       
   Water     20.9            360          1000       
   Soil      67.9            720          1000       
   Sediment  11.1            3.24e+003    0          
     Persistence Time: 525 hr

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