ChemSpider 2D Image | 1-(2,4-Dichlorophenoxy)-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)acetone | C20H19Cl2NO2

1-(2,4-Dichlorophenoxy)-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)acetone

  • Molecular FormulaC20H19Cl2NO2
  • Average mass376.276 Da
  • Monoisotopic mass375.079285 Da
  • ChemSpider ID2795365

More details:

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

1-(2,4-Dichlorophenoxy)-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)acetone [ACD/IUPAC Name]
1-(2,4-Dichlorophénoxy)-3-(1,3,3-triméthyl-1,3-dihydro-2H-indol-2-ylidène)acétone [French] [ACD/IUPAC Name]
1-(2,4-Dichlorphenoxy)-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-yliden)aceton [German] [ACD/IUPAC Name]
2-Propanone, 1-(2,4-dichlorophenoxy)-3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 492.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 251.9±28.7 °C
Index of Refraction: 1.626
Molar Refractivity: 103.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 5600.49
ACD/KOC (pH 5.5): 16771.44
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 5600.55
ACD/KOC (pH 7.4): 16771.64
Polar Surface Area: 30 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 291.1±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) =  6.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-008  (Modified Grain method)
    Subcooled liquid VP: 5.98E-007 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):  0.02861
       log Kow used: 6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.037508 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 :   1.08E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.059E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (KowWin est)
  Log Kaw used:  -7.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0469
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4069  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5876  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0152
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5457
 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):  7.97E-005 Pa (5.98E-007 mm Hg)
  Log Koa (Koawin est  ): 13.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0376 
       Octanol/air (Koa) model:  6.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.576 
       Mackay model           :  0.751 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.5272 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.846 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.663 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9612
      Log Koc:  3.983 

 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 = 3.967 (BCF = 9258)
       log Kow used: 6.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.052E+006  hours   (4.382E+004 days)
    Half-Life from Model Lake : 1.147E+007  hours   (4.78E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.39  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.62  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       0.00267         3.61         1000       
   Water     1.19            4.32e+003    1000       
   Soil      57.9            8.64e+003    1000       
   Sediment  41              3.89e+004    0          
     Persistence Time: 1.23e+004 hr

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