ChemSpider 2D Image | (2E)-2-(2,6-Dichlorobenzylidene)-3,4-dihydro-1(2H)-naphthalenone | C17H12Cl2O

(2E)-2-(2,6-Dichlorobenzylidene)-3,4-dihydro-1(2H)-naphthalenone

  • Molecular FormulaC17H12Cl2O
  • Average mass303.183 Da
  • Monoisotopic mass302.026520 Da
  • ChemSpider ID1378519

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(2,6-Dichlorbenzyliden)-3,4-dihydro-1(2H)-naphthalinon [German] [ACD/IUPAC Name]
(2E)-2-(2,6-Dichlorobenzylidène)-3,4-dihydro-1(2H)-naphtalénone [French] [ACD/IUPAC Name]
(2E)-2-(2,6-Dichlorobenzylidene)-3,4-dihydro-1(2H)-naphthalenone [ACD/IUPAC Name]
1(2H)-Naphthalenone, 2-[(2,6-dichlorophenyl)methylene]-3,4-dihydro-, (2E)- [ACD/Index Name]
(2E)-2-[(2,6-dichlorophenyl)methylidene]-3,4-dihydronaphthalen-1-one
852931-96-5 [RN]
ZMDMBSWPBLKWQF-ZRDIBKRKSA-N

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

AK-968/11843265 [DBID]
ZINC04611703 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 457.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.7±3.0 kJ/mol
    Flash Point: 192.4±29.3 °C
    Index of Refraction: 1.668
    Molar Refractivity: 83.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.62
    ACD/LogD (pH 5.5): 5.32
    ACD/BCF (pH 5.5): 6491.81
    ACD/KOC (pH 5.5): 18641.57
    ACD/LogD (pH 7.4): 5.32
    ACD/BCF (pH 7.4): 6491.81
    ACD/KOC (pH 7.4): 18641.57
    Polar Surface Area: 17 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 224.4±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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-007  (Modified Grain method)
    Subcooled liquid VP: 5.7E-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):  0.05453
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025704 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 :   9.70E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.217E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -5.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2999
   Biowin2 (Non-Linear Model)     :   0.0055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0186  (months      )
   Biowin4 (Primary Survey Model) :   2.9889  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0320
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3437
 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):  0.00076 Pa (5.7E-006 mm Hg)
  Log Koa (Koawin est  ): 11.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00395 
       Octanol/air (Koa) model:  0.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.125 
       Mackay model           :  0.24 
       Octanol/air (Koa) model:  0.898 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.0365 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.374 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.182 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.271E+004
      Log Koc:  4.515 

 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 = 3.269 (BCF = 1859)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  9.7E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.051E+004  hours   (438 days)
    Half-Life from Model Lake : 1.148E+005  hours   (4784 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       0.0166          1.55         1000       
   Water     2.34            1.44e+003    1000       
   Soil      35              2.88e+003    1000       
   Sediment  62.7            1.3e+004     0          
     Persistence Time: 4.16e+003 hr

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