ChemSpider 2D Image | Methyl piperonyl ketone | C10H10O3

Methyl piperonyl ketone

  • Molecular FormulaC10H10O3
  • Average mass178.185 Da
  • Monoisotopic mass178.062988 Da
  • ChemSpider ID70776

More details:






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

(3,4-(Methylenedioxy)phenyl)-2-propanone
1-(1,3-Benzodioxol-5-yl)-2-propanone
1-(1,3-Benzodioxol-5-yl)aceton
1-(1,3-Benzodioxol-5-yl)aceton [German] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)acetone [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)acétone
1-(1,3-Benzodioxol-5-yl)acétone [French] [ACD/IUPAC Name]
1-(1,3-benzodioxol-5-yl)propan-2-one
1-(Acetonyl)-3,4-methylenedioxybenzene
225-128-6 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-30059 [DBID]
CCRIS 4693 [DBID]
NSC 16688 [DBID]
NSC16688 [DBID]
ZINC01747237 [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: 275.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.4±3.0 kJ/mol
Flash Point: 111.4±5.1 °C
Index of Refraction: 1.547
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.67
ACD/KOC (pH 5.5): 202.03
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.67
ACD/KOC (pH 7.4): 202.03
Polar Surface Area: 36 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 46.5±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00214  (Modified Grain method)
    Subcooled liquid VP: 0.00551 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):  2748
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  245.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.65E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.826E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -6.721  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9880
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5918  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6793
   Biowin6 (MITI Non-Linear Model):   0.7945
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1926
 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):  0.735 Pa (0.00551 mm Hg)
  Log Koa (Koawin est  ): 8.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.08E-006 
       Octanol/air (Koa) model:  4.38E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000147 
       Mackay model           :  0.000327 
       Octanol/air (Koa) model:  0.00349 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.2114 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000237 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26
      Log Koc:  1.415 

 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 = 0.482 (BCF = 3.032)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.65E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.681E+005  hours   (7003 days)
    Half-Life from Model Lake : 1.834E+006  hours   (7.64E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.0459          5.22         1000       
   Water     33.4            900          1000       
   Soil      66.5            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.1e+003 hr




                    

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