ChemSpider 2D Image | (1E)-1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-one | C14H16O3

(1E)-1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-one

  • Molecular FormulaC14H16O3
  • Average mass232.275 Da
  • Monoisotopic mass232.109940 Da
  • ChemSpider ID4948402

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-on [German] [ACD/IUPAC Name]
(1E)-1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-one [ACD/IUPAC Name]
(1E)-1-(1,3-Benzodioxol-5-yl)-4,4-diméthyl-1-pentén-3-one [French] [ACD/IUPAC Name]
(1E)-1-(1,3-Benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one
(E)-1-(Benzo[d][1,3]dioxol-5-yl)-4,4-dimethylpent-1-en-3-one [ACD/IUPAC Name]
12215 [Beilstein]
144850-45-3 [RN]
1-Penten-3-one, 1-(1,3-benzodioxol-5-yl)-4,4-dimethyl-, (1E)- [ACD/Index Name]
T56 BO DO CHJ G1U1VX1&1&1 &&E Form [WLN]
(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 358.8±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.4±3.0 kJ/mol
    Flash Point: 162.1±5.7 °C
    Index of Refraction: 1.566
    Molar Refractivity: 66.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 96.78
    ACD/KOC (pH 5.5): 918.39
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 96.78
    ACD/KOC (pH 7.4): 918.39
    Polar Surface Area: 36 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 204.8±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.93E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00044 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):  32.72
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4037 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.407E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -6.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7237
   Biowin2 (Non-Linear Model)     :   0.8840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3350  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4912  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6549
   Biowin6 (MITI Non-Linear Model):   0.6011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3261
 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):  0.0587 Pa (0.00044 mm Hg)
  Log Koa (Koawin est  ): 10.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.11E-005 
       Octanol/air (Koa) model:  0.00545 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00184 
       Mackay model           :  0.00407 
       Octanol/air (Koa) model:  0.303 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.0270 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  78.8670 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.782 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.627 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00296 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  211.3
      Log Koc:  2.325 

 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 = 1.965 (BCF = 92.35)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.806E+005  hours   (1.169E+004 days)
    Half-Life from Model Lake : 3.061E+006  hours   (1.276E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       0.0201          3.14         1000       
   Water     12.6            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.833           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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