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Search term: MF = 'C_{20}H_{19}N_{3}OS'
ChemSpider 2D Image | N-[(2,4-Dimethyl-8-quinolinyl)carbamothioyl]-4-methylbenzamide | C20H19N3OS

N-[(2,4-Dimethyl-8-quinolinyl)carbamothioyl]-4-methylbenzamide

  • Molecular FormulaC20H19N3OS
  • Average mass349.449 Da
  • Monoisotopic mass349.124878 Da
  • ChemSpider ID704592

More details:

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

Benzamide, N-[[(2,4-dimethyl-8-quinolinyl)amino]thioxomethyl]-4-methyl- [ACD/Index Name]
N-[(2,4-Dimethyl-8-chinolinyl)carbamothioyl]-4-methylbenzamid [German] [ACD/IUPAC Name]
N-[(2,4-Diméthyl-8-quinoléinyl)carbamothioyl]-4-méthylbenzamide [French] [ACD/IUPAC Name]
N-[(2,4-Dimethyl-8-quinolinyl)carbamothioyl]-4-methylbenzamide [ACD/IUPAC Name]
N-[[(2,4-dimethyl-8-quinolinyl)amino]-sulfanylidenemethyl]-4-methylbenzamide
406924-97-8 [RN]
N-[(2,4-dimethylquinolin-8-yl)carbamothioyl]-4-methylbenzamide
N-{[(2,4-dimethyl-8-quinolinyl)amino]carbonothioyl}-4-methylbenzamide

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

MLS000577167 [DBID]
SMR000197276 [DBID]
ZINC00314466 [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: 1.705
    Molar Refractivity: 106.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.20
    ACD/LogD (pH 5.5): 4.08
    ACD/BCF (pH 5.5): 739.20
    ACD/KOC (pH 5.5): 3906.38
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 717.78
    ACD/KOC (pH 7.4): 3793.16
    Polar Surface Area: 86 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 62.3±3.0 dyne/cm
    Molar Volume: 274.8±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):  562.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-012  (Modified Grain method)
    Subcooled liquid VP: 7.07E-010 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):  0.04164
       log Kow used: 6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.046268 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.60E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.534E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (KowWin est)
  Log Kaw used:  -12.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1655
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0940  (months      )
   Biowin4 (Primary Survey Model) :   3.5488  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1159
   Biowin6 (MITI Non-Linear Model):   0.0197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1784
 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):  9.43E-008 Pa (7.07E-010 mm Hg)
  Log Koa (Koawin est  ): 18.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.8 
       Octanol/air (Koa) model:  7.18E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.5482 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.672E+004
      Log Koc:  4.670 

 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 = 9263)
       log Kow used: 6.06 (estimated)

 Volatilization from Water:
    Henry LC:  9.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.14E+011  hours   (4.75E+009 days)
    Half-Life from Model Lake : 1.244E+012  hours   (5.182E+010 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       4.97e-005       1.22         1000       
   Water     2.26            1.44e+003    1000       
   Soil      49.4            2.88e+003    1000       
   Sediment  48.4            1.3e+004     0          
     Persistence Time: 5.32e+003 hr

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