ChemSpider 2D Image | Amiphenazole | C9H9N3S

Amiphenazole

  • Molecular FormulaC9H9N3S
  • Average mass191.253 Da
  • Monoisotopic mass191.051712 Da
  • ChemSpider ID9855

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Featured data source



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

2,4-Thiazolediamine, 5-phenyl- [ACD/Index Name]
207-713-8 [EINECS]
490-55-1 [RN]
510
5-Phenyl-1,3-thiazol-2,4-diamin [German] [ACD/IUPAC Name]
5-Phenyl-1,3-thiazole-2,4-diamine [ACD/IUPAC Name]
5-Phényl-1,3-thiazole-2,4-diamine [French] [ACD/IUPAC Name]
7ZJ8PWY0XD
amifenazol [Spanish] [INN]
More...

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

BRN 0157088 [DBID]
DHA-245 [DBID]
NSC35538 [DBID]
ZINC00000923 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1872 (estimated with error: 89) NIST Spectra mainlib_235054, replib_246116, replib_116499
    • Retention Index (Normal Alkane):

      2007.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 75 C; End T: 320 C; End time: 2 min; CAS no: 490551; Active phase: Ultra-2; Phase thickness: 0.11 um; Data type: Normal alkane RI; Authors: Hemmersbach, P.; de la Torre, R., Review. Stimulants, narcotics and .beta.-blockers: 25 years of development in analytical techniques for doping control, J. Chromatogr. B, 687, 1996, 221-238.) NIST Spectra nist ri
      2017.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 17 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 100 C; End T: 300 C; End time: 4 min; CAS no: 490551; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Lho, D.-S.; Shin, H.-S.; Kang, B.-K.; Park, J., Systematic analysis of stimulants and narcotic analgesics by gas chromatography with nitrogen specific detection and mass spectrometry, J. Anal. Toxicol., 14, 1990, 73-76.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 413.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 203.7±23.2 °C
Index of Refraction: 1.715
Molar Refractivity: 55.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 3.76
ACD/KOC (pH 5.5): 81.33
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.30
ACD/KOC (pH 7.4): 114.59
Polar Surface Area: 93 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 69.3±3.0 dyne/cm
Molar Volume: 142.0±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.01E-007  (Modified Grain method)
    MP  (exp database):  163.5 dec deg C
    Subcooled liquid VP: 2.39E-005 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):  1805
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4986.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.256E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -11.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3171
   Biowin2 (Non-Linear Model)     :   0.1516
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5286  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1311
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0215
 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):  0.00319 Pa (2.39E-005 mm Hg)
  Log Koa (Koawin est  ): 13.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000941 
       Octanol/air (Koa) model:  7.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0329 
       Mackay model           :  0.07 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7873 E-12 cm3/molecule-sec
      Half-Life =     2.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.811 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0515 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1516
      Log Koc:  3.181 

 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 = 0.588 (BCF = 3.874)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.206E+010  hours   (9.193E+008 days)
    Half-Life from Model Lake : 2.407E+011  hours   (1.003E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       4.2e-007        53.6         1000       
   Water     29.5            900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.26e+003 hr




                    

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