ChemSpider 2D Image | 4-Butyl-7,8-dihydroxy-2H-chromen-2-one | C13H14O4

4-Butyl-7,8-dihydroxy-2H-chromen-2-one

  • Molecular FormulaC13H14O4
  • Average mass234.248 Da
  • Monoisotopic mass234.089203 Da
  • ChemSpider ID4629353

More details:

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

19040-68-7 [RN]
2H-1-Benzopyran-2-one, 4-butyl-7,8-dihydroxy- [ACD/Index Name]
4-Butyl-7,8-dihydroxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-Butyl-7,8-dihydroxy-2H-chromen-2-one [ACD/IUPAC Name]
4-Butyl-7,8-dihydroxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
4-Butyl-7,8-Bis(Oxidanyl)chromen-2-One
4-butyl-7,8-dihydroxychromen-2-one
4-Butyl-7,8-dihydroxy-chromen-2-one
6Y0
AC1NVS3Q
More...

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

ZINC02865681 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 436.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.9±3.0 kJ/mol
    Flash Point: 169.8±22.2 °C
    Index of Refraction: 1.596
    Molar Refractivity: 62.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 94.16
    ACD/KOC (pH 5.5): 897.95
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 52.69
    ACD/KOC (pH 7.4): 502.53
    Polar Surface Area: 67 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 182.5±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-009  (Modified Grain method)
    Subcooled liquid VP: 1.86E-007 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):  696.6
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2114.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.102E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -10.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1503
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2328  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0872  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6587
   Biowin6 (MITI Non-Linear Model):   0.6820
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5857
 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):  2.48E-005 Pa (1.86E-007 mm Hg)
  Log Koa (Koawin est  ): 13.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.121 
       Octanol/air (Koa) model:  8.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.814 
       Mackay model           :  0.906 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.8194 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.259 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.86 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4341
      Log Koc:  3.638 

 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 = 1.281 (BCF = 19.11)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.247E+009  hours   (1.353E+008 days)
    Half-Life from Model Lake : 3.542E+010  hours   (1.476E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       3.22e-005       1.39         1000       
   Water     18.3            360          1000       
   Soil      81.5            720          1000       
   Sediment  0.143           3.24e+003    0          
     Persistence Time: 757 hr

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