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ChemSpider 2D Image | (2E)-1-(1,3-Benzodioxol-5-yl)-3-(3,4-dichlorophenyl)-2-propen-1-one | C16H10Cl2O3

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

  • Molecular FormulaC16H10Cl2O3
  • Average mass321.155 Da
  • Monoisotopic mass320.000702 Da
  • ChemSpider ID4453502
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-1-(1,3-Benzodioxol-5-yl)-3-(3,4-dichlorophenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(1,3-Benzodioxol-5-yl)-3-(3,4-dichlorophényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-(1,3-Benzodioxol-5-yl)-3-(3,4-dichlorphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
2-Propen-1-one, 1-(1,3-benzodioxol-5-yl)-3-(3,4-dichlorophenyl)-, (2E)- [ACD/Index Name]
(2E)-1-(1,3-benzodioxol-5-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one
(2E)-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one
1-Benzo[1,3]dioxol-5-yl-3-(3,4-dichloro-phenyl)-propenone

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

A2513/0106760 [DBID]
AG-205/40649830 [DBID]
ZINC04558108 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 494.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 203.3±27.7 °C
Index of Refraction: 1.660
Molar Refractivity: 83.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 967.84
ACD/KOC (pH 5.5): 4773.52
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 967.84
ACD/KOC (pH 7.4): 4773.52
Polar Surface Area: 36 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 224.9±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-007  (Modified Grain method)
    Subcooled liquid VP: 4.46E-006 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):  16.39
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5946 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 :   3.88E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.131E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -6.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4581
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0364  (months      )
   Biowin4 (Primary Survey Model) :   3.0120  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0350
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6488
 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):  0.000595 Pa (4.46E-006 mm Hg)
  Log Koa (Koawin est  ): 10.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00504 
       Octanol/air (Koa) model:  0.00257 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.154 
       Mackay model           :  0.288 
       Octanol/air (Koa) model:  0.171 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.6633 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 207.3233 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.627 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.619 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.235000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     7.285000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.411 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.775 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.221 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  104
      Log Koc:  2.017 

 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 = 1.780 (BCF = 60.19)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.704E+005  hours   (1.127E+004 days)
    Half-Life from Model Lake :  2.95E+006  hours   (1.229E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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           0.977        1000       
   Water     12.3            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  0.523           1.3e+004     0          
     Persistence Time: 2.06e+003 hr




                    

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