ChemSpider 2D Image | (4-Anilino-2-methyl-3,4-dihydro-1(2H)-quinolinyl)(1,3-benzodioxol-5-yl)methanone | C24H22N2O3

(4-Anilino-2-methyl-3,4-dihydro-1(2H)-quinolinyl)(1,3-benzodioxol-5-yl)methanone

  • Molecular FormulaC24H22N2O3
  • Average mass386.443 Da
  • Monoisotopic mass386.163055 Da
  • ChemSpider ID2117298

More details:

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

(4-Anilino-2-methyl-3,4-dihydro-1(2H)-chinolinyl)(1,3-benzodioxol-5-yl)methanon [German] [ACD/IUPAC Name]
(4-Anilino-2-méthyl-3,4-dihydro-1(2H)-quinoléinyl)(1,3-benzodioxol-5-yl)méthanone [French] [ACD/IUPAC Name]
(4-Anilino-2-methyl-3,4-dihydro-1(2H)-quinolinyl)(1,3-benzodioxol-5-yl)methanone [ACD/IUPAC Name]
(4-Anilino-2-methyl-3,4-dihydroquinolin-1(2H)-yl)(1,3-benzodioxol-5-yl)methanone
Methanone, 1,3-benzodioxol-5-yl[3,4-dihydro-2-methyl-4-(phenylamino)-1(2H)-quinolinyl]- [ACD/Index Name]
(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(1,3-benzodioxol-5-yl)methanone
1-(1,3-benzodioxol-5-ylcarbonyl)-2-methyl-N-phenyl-1,2,3,4-tetrahydro-4-quinolinamine
1-(1,3-benzodioxol-5-ylcarbonyl)-2-methyl-N-phenyl-1,2,3,4-tetrahydroquinolin-4-amine
1,3-benzodioxol-5-yl[2-methyl-4-(phenylamino)-3,4-dihydroquinolin-1(2H)-yl]methanone
295360-55-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/33070022 [DBID]
BAS 00107991 [DBID]
EU-0078255 [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: 582.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.1±3.0 kJ/mol
    Flash Point: 306.1±30.1 °C
    Index of Refraction: 1.666
    Molar Refractivity: 111.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 3.79
    ACD/BCF (pH 5.5): 444.06
    ACD/KOC (pH 5.5): 2717.43
    ACD/LogD (pH 7.4): 3.80
    ACD/BCF (pH 7.4): 452.98
    ACD/KOC (pH 7.4): 2771.98
    Polar Surface Area: 51 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 300.4±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-011  (Modified Grain method)
    Subcooled liquid VP: 4.51E-009 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):  23.19
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.732E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -11.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0267
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1607  (months      )
   Biowin4 (Primary Survey Model) :   3.3726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3306
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6324
 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):  6.01E-007 Pa (4.51E-009 mm Hg)
  Log Koa (Koawin est  ): 14.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.99 
       Octanol/air (Koa) model:  61.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 275.7018 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.933 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3920
      Log Koc:  3.593 

 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 = 1.288 (BCF = 19.39)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.094E+010  hours   (1.289E+009 days)
    Half-Life from Model Lake : 3.375E+011  hours   (1.406E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       6.16e-005       0.792        1000       
   Water     13.8            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 2.43e+003 hr

    Click to predict properties on the Chemicalize site


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