ChemSpider 2D Image | N-(3,4-Dihydroquinolin-1(2H)-ylcarbothioyl)-2-(4-methoxyphenoxy)acetamide | C19H20N2O3S

N-(3,4-Dihydroquinolin-1(2H)-ylcarbothioyl)-2-(4-methoxyphenoxy)acetamide

  • Molecular FormulaC19H20N2O3S
  • Average mass356.439 Da
  • Monoisotopic mass356.119476 Da
  • ChemSpider ID876365

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

Acetamide, N-[(3,4-dihydro-1(2H)-quinolinyl)thioxomethyl]-2-(4-methoxyphenoxy)- [ACD/Index Name]
N-(3,4-Dihydro-1(2H)-chinolinylcarbonothioyl)-2-(4-methoxyphenoxy)acetamid [German] [ACD/IUPAC Name]
N-(3,4-Dihydro-1(2H)-quinoléinylcarbonothioyl)-2-(4-méthoxyphénoxy)acétamide [French] [ACD/IUPAC Name]
N-(3,4-Dihydro-1(2H)-quinolinylcarbonothioyl)-2-(4-methoxyphenoxy)acetamide [ACD/IUPAC Name]
N-(3,4-Dihydroquinolin-1(2H)-ylcarbothioyl)-2-(4-methoxyphenoxy)acetamide
2-(4-methoxyphenoxy)-N-(1,2,3,4-tetrahydroquinolylthioxomethyl)acetamide
587841-84-7 [RN]
AC1LKAQY
AGN-PC-0JZECN
ARONIS005656
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41770238 [DBID]
ChemDiv3_005832 [DBID]
MLS000324995 [DBID]
SMR000160648 [DBID]
ZINC00676704 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.627
    Molar Refractivity: 99.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 124.01
    ACD/KOC (pH 5.5): 1096.32
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 112.60
    ACD/KOC (pH 7.4): 995.52
    Polar Surface Area: 83 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 281.3±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-011  (Modified Grain method)
    Subcooled liquid VP: 4.35E-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):  0.4069
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026864 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.77E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.389E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -9.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3166
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1120  (months      )
   Biowin4 (Primary Survey Model) :   3.8300  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3948
   Biowin6 (MITI Non-Linear Model):   0.1696
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1225
 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):  5.8E-007 Pa (4.35E-009 mm Hg)
  Log Koa (Koawin est  ): 14.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17 
       Octanol/air (Koa) model:  62.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.9998 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  988.7
      Log Koc:  2.995 

 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 = 3.036 (BCF = 1087)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  6.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.633E+008  hours   (6.803E+006 days)
    Half-Life from Model Lake : 1.781E+009  hours   (7.422E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.00633         1.16         1000       
   Water     7.48            1.44e+003    1000       
   Soil      76.1            2.88e+003    1000       
   Sediment  16.4            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


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