ChemSpider 2D Image | 3-(2H-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one | C16H12O3

3-(2H-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one

  • Molecular FormulaC16H12O3
  • Average mass252.265 Da
  • Monoisotopic mass252.078644 Da
  • ChemSpider ID4510679

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(1,3-Benzodioxol-5-yl)-1-phenyl-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)-1-phenyl-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)-1-phényl-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 3-(1,3-benzodioxol-5-yl)-1-phenyl-, (2E)- [ACD/Index Name]
3-(2H-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one
644-34-8 [RN]
MFCD00022990 [MDL number]
(2E)-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one
(2E)-3-(2H-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one
(2E)-3-Benzo[1,3]dioxol-5-yl-1-phenyl-2-propen-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-17317 [DBID]
AIDS160155 [DBID]
AIDS-160155 [DBID]
BAS 00204246 [DBID]
D 729 [DBID]
NSC 247057 [DBID]
NSC 700251 [DBID]
NSC11863 [DBID]
NSC247057 [DBID]
NSC700251 [DBID]
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 409.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±3.0 kJ/mol
    Flash Point: 193.4±15.1 °C
    Index of Refraction: 1.650
    Molar Refractivity: 73.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.14
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 143.95
    ACD/KOC (pH 5.5): 1220.26
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 143.95
    ACD/KOC (pH 7.4): 1220.26
    Polar Surface Area: 36 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 201.0±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-006  (Modified Grain method)
    Subcooled liquid VP: 2.81E-005 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):  15.31
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4835 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 :   2.69E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.550E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -7.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0262
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5250  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6207  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5677
   Biowin6 (MITI Non-Linear Model):   0.4941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0121
 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):  0.00375 Pa (2.81E-005 mm Hg)
  Log Koa (Koawin est  ): 11.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000801 
       Octanol/air (Koa) model:  0.117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0281 
       Mackay model           :  0.0602 
       Octanol/air (Koa) model:  0.904 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.1933 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  43.8533 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.116 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.927 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): 0.0442 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1118
      Log Koc:  3.049 

 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 = 1.324 (BCF = 21.08)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.457E+006  hours   (1.44E+005 days)
    Half-Life from Model Lake : 3.771E+007  hours   (1.571E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.00202         5.03         1000       
   Water     11.4            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.39            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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