ChemSpider 2D Image | 2-(4-{[(4S)-5-Oxo-2-phenyl-4,5-dihydro-1,3-thiazol-4-yl]methyl}phenyl)guanidine | C17H16N4OS

2-(4-{[(4S)-5-Oxo-2-phenyl-4,5-dihydro-1,3-thiazol-4-yl]methyl}phenyl)guanidine

  • Molecular FormulaC17H16N4OS
  • Average mass324.400 Da
  • Monoisotopic mass324.104492 Da
  • ChemSpider ID122863

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-(4-{[(4S)-5-Oxo-2-phenyl-4,5-dihydro-1,3-thiazol-4-yl]methyl}phenyl)guanidin [German] [ACD/IUPAC Name]
2-(4-{[(4S)-5-Oxo-2-phenyl-4,5-dihydro-1,3-thiazol-4-yl]methyl}phenyl)guanidine [ACD/IUPAC Name]
2-(4-{[(4S)-5-Oxo-2-phényl-4,5-dihydro-1,3-thiazol-4-yl]méthyl}phényl)guanidine [French] [ACD/IUPAC Name]
Guanidine, N''-[4-[[(4S)-4,5-dihydro-5-oxo-2-phenyl-4-thiazolyl]methyl]phenyl]- [ACD/Index Name]
4-Guanidinophenylalanine-2-phenyl-5-thiazolone
88291-51-4 [RN]
Guanidine, (4-((4,5-dihydro-5-oxo-2-phenyl-4-thiazolyl)methyl)phenyl)-, (S)-
Pta-gpa

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

Density: 1.4±0.1 g/cm3
Boiling Point: 556.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 290.6±32.9 °C
Index of Refraction: 1.708
Molar Refractivity: 91.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.43
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.52
Polar Surface Area: 119 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 60.0±7.0 dyne/cm
Molar Volume: 235.5±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-010  (Modified Grain method)
    Subcooled liquid VP: 4.32E-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):  23.87
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5545.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.619E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -13.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7759
   Biowin2 (Non-Linear Model)     :   0.6853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4294  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3161  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2222
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1131
 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):  5.76E-006 Pa (4.32E-008 mm Hg)
  Log Koa (Koawin est  ): 16.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.521 
       Octanol/air (Koa) model:  1.09E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.3987 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.236 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.215E+005
      Log Koc:  5.085 

 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 = 1.615 (BCF = 41.21)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.87E+012  hours   (7.79E+010 days)
    Half-Life from Model Lake :  2.04E+013  hours   (8.499E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       1.27e-007       4.47         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.298           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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