ChemSpider 2D Image | kakuol | C10H10O4

kakuol

  • Molecular FormulaC10H10O4
  • Average mass194.184 Da
  • Monoisotopic mass194.057907 Da
  • ChemSpider ID518869

More details:

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

1-(6-Hydroxy-1,3-benzodioxol-5-yl)-1-propanon [German] [ACD/IUPAC Name]
1-(6-Hydroxy-1,3-benzodioxol-5-yl)-1-propanone [ACD/IUPAC Name]
1-(6-Hydroxy-1,3-benzodioxol-5-yl)-1-propanone [French] [ACD/IUPAC Name]
1-(6-hydroxy-1,3-benzodioxol-5-yl)propan-1-one
1-(6-HYDROXY-2H-1,3-BENZODIOXOL-5-YL)PROPAN-1-ONE
18607-90-4 [RN]
1-Propanone, 1-(6-hydroxy-1,3-benzodioxol-5-yl)- [ACD/Index Name]
2-Hydroxy-4,5-methylenedioxypropiophenone
kakuol
[18607-90-4] [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 352.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 143.3±21.4 °C
Index of Refraction: 1.580
Molar Refractivity: 49.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.15
ACD/KOC (pH 5.5): 298.53
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.13
ACD/KOC (pH 7.4): 268.61
Polar Surface Area: 56 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 147.1±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000164 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):  1246
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6688.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-009  atm-m3/mole
   Group Method:   2.50E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.799E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -7.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0416
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6877  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7393  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7928
   Biowin6 (MITI Non-Linear Model):   0.8597
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5165
 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):  0.0219 Pa (0.000164 mm Hg)
  Log Koa (Koawin est  ): 9.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000137 
       Octanol/air (Koa) model:  0.001 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00493 
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.0744 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.5587 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00789 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.97
      Log Koc:  1.662 

 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 = 0.403 (BCF = 2.529)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.121E+005  hours   (1.717E+004 days)
    Half-Life from Model Lake : 4.495E+006  hours   (1.873E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.013           1.26         1000       
   Water     17.3            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  0.147           8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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