ChemSpider 2D Image | Abafungin | C21H22N4OS

Abafungin

  • Molecular FormulaC21H22N4OS
  • Average mass378.491 Da
  • Monoisotopic mass378.151428 Da
  • ChemSpider ID140124

More details:

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

11DI31LWXF
129639-79-8 [RN]
2-Pyrimidinamine, N-[4-[2-(2,4-dimethylphenoxy)phenyl]-2-thiazolyl]-1,4,5,6-tetrahydro- [ACD/Index Name]
4-(2-(2,4-Dimethylphenoxy)phenyl)-N-(1,4,5,6-tetrahydropyrimidin-2-yl)thiazol-2-amine
4-[2-(2,4-Dimethylphenoxy)phenyl]-N-(tetrahydropyrimidin-2(1H)-ylidene)-1,3-thiazol-2-amine
Abafungin [BAN] [INN] [Wiki]
bay w 6341
Hexahydro-2-[[4-[o-(2,4-xylyloxy)phenyl]-2-thiazolyl]imino]pyrimidine
N-(4-(2-((2,4-Dimethylphenyl)oxy)phenyl)-1,3-thiazol-2-yl)-1,4,5,6-tetrahydro-2-pyrimidinamine
N-{4-[2-(2,4-Dimethylphenoxy)phenyl]-1,3-thiazol-2-yl}-1,4,5,6-tetrahydro-2-pyrimidinamin [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7453 [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of guanidines that is tetrahydropyrimidin-2(1<element>H</element>)-imine in which the hydrogen of the imino group is replaced by a thiazol-2-yl group which in turn is substitute d by a 2-(2,4-dimethylphenoxy)phenyl group at position 4. It has been used for the topical treatment of fungal nail infections. ChEBI CHEBI:76005

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 533.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 276.5±30.7 °C
Index of Refraction: 1.671
Molar Refractivity: 110.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.94
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1365.56
ACD/KOC (pH 5.5): 6037.76
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1421.02
ACD/KOC (pH 7.4): 6282.99
Polar Surface Area: 87 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 48.8±7.0 dyne/cm
Molar Volume: 294.6±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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.84E-014  (Modified Grain method)
    Subcooled liquid VP: 4.08E-011 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):  0.02419
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5171 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.026E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -14.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5749
   Biowin2 (Non-Linear Model)     :   0.2952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0200  (months      )
   Biowin4 (Primary Survey Model) :   3.1333  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1685
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1307
 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):  5.44E-009 Pa (4.08E-011 mm Hg)
  Log Koa (Koawin est  ): 20.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  551 
       Octanol/air (Koa) model:  1.53E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.3063 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.319 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.954E+005
      Log Koc:  5.842 

 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 = 4.020 (BCF = 1.047e+004)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.153E+013  hours   (8.972E+011 days)
    Half-Life from Model Lake : 2.349E+014  hours   (9.787E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       5.27e-006       2.64         1000       
   Water     2.11            1.44e+003    1000       
   Soil      48.5            2.88e+003    1000       
   Sediment  49.4            1.3e+004     0          
     Persistence Time: 5.43e+003 hr

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