ChemSpider 2D Image | N-(5-Quinolinylcarbamothioyl)benzamide | C17H13N3OS

N-(5-Quinolinylcarbamothioyl)benzamide

  • Molecular FormulaC17H13N3OS
  • Average mass307.370 Da
  • Monoisotopic mass307.077942 Da
  • ChemSpider ID3036943

More details:

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

Benzamide, N-[(5-quinolinylamino)thioxomethyl]- [ACD/Index Name]
N-(5-Chinolinylcarbamothioyl)benzamid [German] [ACD/IUPAC Name]
N-(5-Quinoléinylcarbamothioyl)benzamide [French] [ACD/IUPAC Name]
N-(5-Quinolinylcarbamothioyl)benzamide [ACD/IUPAC Name]
N-[(5-quinolinylamino)-sulfanylidenemethyl]benzamide
1-benzoyl-3-(quinolin-5-yl)thiourea
861208-64-2 [RN]
MFCD03305521 [MDL number]
n-benzoyl-n-(5-quinolinyl)thiourea
N-benzoyl-N'-(5-quinolinyl)thiourea

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

ZINC04051422 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.752
    Molar Refractivity: 92.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 40.91
    ACD/KOC (pH 5.5): 479.64
    ACD/LogD (pH 7.4): 2.46
    ACD/BCF (pH 7.4): 42.69
    ACD/KOC (pH 7.4): 500.54
    Polar Surface Area: 86 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 72.4±3.0 dyne/cm
    Molar Volume: 226.0±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-011  (Modified Grain method)
    Subcooled liquid VP: 5.53E-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):  9.027
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5333 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.761E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -12.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1496
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4335  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8200  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1414
   Biowin6 (MITI Non-Linear Model):   0.0372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1312
 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):  7.37E-007 Pa (5.53E-009 mm Hg)
  Log Koa (Koawin est  ): 16.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.07 
       Octanol/air (Koa) model:  3.51E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.2775 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.077E+004
      Log Koc:  4.032 

 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 = 2.086 (BCF = 122)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  7.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.438E+011  hours   (5.99E+009 days)
    Half-Life from Model Lake : 1.568E+012  hours   (6.535E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       1.26e-005       1.24         1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.1             8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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