ChemSpider 2D Image | timegadine | C20H23N5S


  • Molecular FormulaC20H23N5S
  • Average mass365.495 Da
  • Monoisotopic mass365.167419 Da
  • ChemSpider ID62130

More details:

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

275-184-0 [EINECS]
2-Cyclohexyl-1-(2-methyl-4-chinolinyl)-3-(1,3-thiazol-2-yl)guanidin [German] [ACD/IUPAC Name]
2-Cyclohexyl-1-(2-méthyl-4-quinoléinyl)-3-(1,3-thiazol-2-yl)guanidine [French] [ACD/IUPAC Name]
2-Cyclohexyl-1-(2-methyl-4-quinolinyl)-3-(1,3-thiazol-2-yl)guanidine [ACD/IUPAC Name]
71079-19-1 [RN]
guanidine, n-cyclohexyl-n''-(2-methyl-4-quinolinyl)-n'-2-thiazolyl-
Guanidine, N''-cyclohexyl-N-(2-methyl-4-quinolinyl)-N'-2-thiazolyl- [ACD/Index Name]
Timegadina [Spanish] [INN]

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

4963 [DBID]
BRN 5619706 [DBID]
SR-1368 [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: 537.6±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 278.9±30.7 °C
    Index of Refraction: 1.701
    Molar Refractivity: 107.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.72
    ACD/LogD (pH 5.5): 2.43
    ACD/BCF (pH 5.5): 11.35
    ACD/KOC (pH 5.5): 43.11
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 297.96
    ACD/KOC (pH 7.4): 1132.11
    Polar Surface Area: 90 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 52.8±7.0 dyne/cm
    Molar Volume: 277.6±7.0 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) =  5.41
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  513.15  (Adapted Stein & Brown method)
        Melting Pt (deg C):  218.74  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.09E-010  (Modified Grain method)
        Subcooled liquid VP: 1.27E-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):  0.1201
           log Kow used: 5.41 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  13.719 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.85E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.365E-010 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.41  (KowWin est)
      Log Kaw used:  -15.934  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.344
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1607
       Biowin2 (Non-Linear Model)     :   0.0044
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0467  (months      )
       Biowin4 (Primary Survey Model) :   3.0351  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.4805
       Biowin6 (MITI Non-Linear Model):   0.0003
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3200
     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):  1.69E-006 Pa (1.27E-008 mm Hg)
      Log Koa (Koawin est  ): 21.344
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.77 
           Octanol/air (Koa) model:  5.42E+008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.985 
           Mackay model           :  0.993 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 165.0011 E-12 cm3/molecule-sec
          Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.778 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.461E+006
          Log Koc:  6.391 
     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 = 3.464 (BCF = 2912)
           log Kow used: 5.41 (estimated)
     Volatilization from Water:
        Henry LC:  2.85E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.927E+014  hours   (1.636E+013 days)
        Half-Life from Model Lake : 4.285E+015  hours   (1.785E+014 days)
     Removal In Wastewater Treatment:
        Total removal:              87.04  percent
        Total biodegradation:        0.74  percent
        Total sludge adsorption:    86.30  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       9.53e-010       1.56         1000       
       Water     4.43            1.44e+003    1000       
       Soil      63.7            2.88e+003    1000       
       Sediment  31.8            1.3e+004     0          
         Persistence Time: 4.13e+003 hr

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