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Search term: VNCDTBATUQHNBS (Found by InChIKey (skeleton match))
ChemSpider 2D Image | {5-[(2,4-Dichlorophenoxy)methyl]-2-furyl}(6-methyl-3,4-dihydro-1(2H)-quinolinyl)methanone | C22H19Cl2NO3

{5-[(2,4-Dichlorophenoxy)methyl]-2-furyl}(6-methyl-3,4-dihydro-1(2H)-quinolinyl)methanone

  • Molecular FormulaC22H19Cl2NO3
  • Average mass416.297 Da
  • Monoisotopic mass415.074188 Da
  • ChemSpider ID864140

More details:

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

{5-[(2,4-Dichlorophénoxy)méthyl]-2-furyl}(6-méthyl-3,4-dihydro-1(2H)-quinoléinyl)méthanone [French] [ACD/IUPAC Name]
{5-[(2,4-Dichlorophenoxy)methyl]-2-furyl}(6-methyl-3,4-dihydro-1(2H)-quinolinyl)methanone [ACD/IUPAC Name]
{5-[(2,4-Dichlorophenoxy)methyl]-2-furyl}(6-methyl-3,4-dihydroquinolin-1(2H)-yl)methanone
{5-[(2,4-Dichlorphenoxy)methyl]-2-furyl}(6-methyl-3,4-dihydro-1(2H)-chinolinyl)methanon [German] [ACD/IUPAC Name]
Methanone, [5-[(2,4-dichlorophenoxy)methyl]-2-furanyl](3,4-dihydro-6-methyl-1(2H)-quinolinyl)- [ACD/Index Name]
[5-(2,4-Dichloro-phenoxymethyl)-furan-2-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-methanone
[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
{5-[(2,4-dichlorophenoxy)methyl]furan-2-yl}(6-methyl-3,4-dihydroquinolin-1(2H)-yl)methanone
1-{5-[(2,4-dichlorophenoxy)methyl]-2-furoyl}-6-methyl-1,2,3,4-tetrahydroquinoline
2,4-dichlorophenyl {5-[(6-methyl-3,4-dihydro-1(2H)-quinolinyl)carbonyl]-2-furyl}methyl ether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41924097 [DBID]
ZINC00654168 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 583.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.2±3.0 kJ/mol
    Flash Point: 306.8±30.1 °C
    Index of Refraction: 1.621
    Molar Refractivity: 109.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.18
    ACD/LogD (pH 5.5): 5.46
    ACD/BCF (pH 5.5): 8342.12
    ACD/KOC (pH 5.5): 22306.31
    ACD/LogD (pH 7.4): 5.46
    ACD/BCF (pH 7.4): 8342.97
    ACD/KOC (pH 7.4): 22308.56
    Polar Surface Area: 43 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 312.0±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) =  6.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.7E-011  (Modified Grain method)
    Subcooled liquid VP: 1.16E-008 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):  0.0123
       log Kow used: 6.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0058632 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.320E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.20  (KowWin est)
  Log Kaw used:  -8.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6359
   Biowin2 (Non-Linear Model)     :   0.3015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6040  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0619  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1569
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8627
 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):  1.55E-006 Pa (1.16E-008 mm Hg)
  Log Koa (Koawin est  ): 14.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94 
       Octanol/air (Koa) model:  204 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.2216 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.025 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.152E+005
      Log Koc:  5.062 

 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 = 4.074 (BCF = 1.186e+004)
       log Kow used: 6.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.558E+007  hours   (1.066E+006 days)
    Half-Life from Model Lake : 2.791E+008  hours   (1.163E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.84  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.07  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       0.00333         2.05         1000       
   Water     1.1             4.32e+003    1000       
   Soil      53.7            8.64e+003    1000       
   Sediment  45.2            3.89e+004    0          
     Persistence Time: 1.18e+004 hr

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