ChemSpider 2D Image | 3-(1,3-Benzodioxol-5-yl)-1-(4-chlorophenyl)-2-propen-1-one | C16H11ClO3

3-(1,3-Benzodioxol-5-yl)-1-(4-chlorophenyl)-2-propen-1-one

  • Molecular FormulaC16H11ClO3
  • Average mass286.710 Da
  • Monoisotopic mass286.039673 Da
  • ChemSpider ID258473

More details:






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

2-Propen-1-one, 3-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)- [ACD/Index Name]
3-(1,3-Benzodioxol-5-yl)-1-(4-chlorophenyl)-2-propen-1-one [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-1-(4-chlorophényl)-2-propén-1-one [French] [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-1-(4-chlorphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
69538-64-3 [RN]

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

CBMicro_012250 [DBID]
NSC159088 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 447.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 184.9±27.7 °C
Index of Refraction: 1.655
Molar Refractivity: 78.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 490.38
ACD/KOC (pH 5.5): 2934.18
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 490.38
ACD/KOC (pH 7.4): 2934.18
Polar Surface Area: 36 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 213.0±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.55E-007  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  41.89
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  224.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.800E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -5.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2593
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3191  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2270  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0696
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3419
 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):  0.00169 Pa (1.27E-005 mm Hg)
  Log Koa (Koawin est  ): 8.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00177 
       Octanol/air (Koa) model:  0.000103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0601 
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  0.00819 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.3392 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.360000 E-17 cm3/molecule-sec
      Half-Life =     0.214 Days (at 7E11 mol/cm3)
      Half-Life =      5.131 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0921 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.88
      Log Koc:  1.799 

 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 = 0.754 (BCF = 5.673)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.55E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.786E+004  hours   (744.4 days)
    Half-Life from Model Lake :  1.95E+005  hours   (8126 days)

 Removal In Wastewater Treatment:
    Total removal:               5.53  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.0407          0.953        1000       
   Water     19.1            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  0.416           8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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