ChemSpider 2D Image | 2-[3-(5-Oxo-2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)propyl]guanidine | C13H16N4OS

2-[3-(5-Oxo-2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)propyl]guanidine

  • Molecular FormulaC13H16N4OS
  • Average mass276.357 Da
  • Monoisotopic mass276.104492 Da
  • ChemSpider ID168663

More details:

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

2-[3-(5-Oxo-2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)propyl]guanidin [German] [ACD/IUPAC Name]
2-[3-(5-Oxo-2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)propyl]guanidine [ACD/IUPAC Name]
2-[3-(5-Oxo-2-phényl-4,5-dihydro-1,3-thiazol-4-yl)propyl]guanidine [French] [ACD/IUPAC Name]
Guanidine, N''-[3-(4,5-dihydro-5-oxo-2-phenyl-4-thiazolyl)propyl]- [ACD/Index Name]
1-(3-(5-Oxo-2-phenyl-4,5-dihydrothiazol-4-yl)propyl)guanidine
71198-10-2 [RN]
91384-62-2 [RN]
Arginine-2-phenyl-5-thiazolone
Pta-arg

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

Density: 1.4±0.1 g/cm3
Boiling Point: 485.4±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 247.4±30.4 °C
Index of Refraction: 1.686
Molar Refractivity: 76.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): -0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.04
ACD/LogD (pH 7.4): -0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.04
Polar Surface Area: 119 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 60.0±7.0 dyne/cm
Molar Volume: 199.7±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-008  (Modified Grain method)
    Subcooled liquid VP: 1.43E-006 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):  450.4
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5607.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.777E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -12.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7441
   Biowin2 (Non-Linear Model)     :   0.7075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6105  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4539  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0918
   Biowin6 (MITI Non-Linear Model):   0.0243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6945
 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):  0.000191 Pa (1.43E-006 mm Hg)
  Log Koa (Koawin est  ): 14.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0157 
       Octanol/air (Koa) model:  116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.362 
       Mackay model           :  0.557 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.4834 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.313 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.46 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.117E+004
      Log Koc:  4.048 

 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 = 0.717 (BCF = 5.216)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.711E+011  hours   (1.13E+010 days)
    Half-Life from Model Lake : 2.958E+012  hours   (1.232E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       6.43e-008       4.63         1000       
   Water     26.1            900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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