ChemSpider 2D Image | 1,2-Thiazol-4-amine | C3H4N2S

1,2-Thiazol-4-amine

  • Molecular FormulaC3H4N2S
  • Average mass100.142 Da
  • Monoisotopic mass100.009521 Da
  • ChemSpider ID11321240

More details:

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

1,2-Thiazol-4-amin [German] [ACD/IUPAC Name]
1,2-Thiazol-4-amine [ACD/IUPAC Name]
1,2-Thiazol-4-amine [French] [ACD/IUPAC Name]
4-Isothiazolamine [ACD/Index Name]
64527-28-2 [RN]
Isothiazol-4-ylamine
"1,2-THIAZOL-4-AMINE"
"1,2-THIAZOL-4-AMINE"|"1,2-THIAZOL-4-AMINE"
[64527-28-2] [RN]
4-amino isothiazole
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 100.6±23.0 °C at 760 mmHg
    Vapour Pressure: 36.4±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 34.0±3.0 kJ/mol
    Flash Point: 14.6±22.6 °C
    Index of Refraction: 1.645
    Molar Refractivity: 27.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.47
    ACD/LogD (pH 5.5): 0.18
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 28.97
    ACD/LogD (pH 7.4): 0.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 30.73
    Polar Surface Area: 67 Å2
    Polarizability: 10.7±0.5 10-24cm3
    Surface Tension: 63.9±3.0 dyne/cm
    Molar Volume: 74.4±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) =  0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.243  (Modified Grain method)
    Subcooled liquid VP: 0.279 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):  1.006e+005
       log Kow used: 0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6748e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.183E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.08  (KowWin est)
  Log Kaw used:  -6.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4661
   Biowin2 (Non-Linear Model)     :   0.4206
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8429  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5949  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2730
   Biowin6 (MITI Non-Linear Model):   0.2057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3674
 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):  37.2 Pa (0.279 mm Hg)
  Log Koa (Koawin est  ): 6.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E-008 
       Octanol/air (Koa) model:  4.78E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.91E-006 
       Mackay model           :  6.45E-006 
       Octanol/air (Koa) model:  3.82E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.2908 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.661 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.68E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.28
      Log Koc:  1.385 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.88E+004  hours   (1617 days)
    Half-Life from Model Lake : 4.234E+005  hours   (1.764E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.198           3.32         1000       
   Water     42.2            360          1000       
   Soil      57.5            720          1000       
   Sediment  0.0781          3.24e+003    0          
     Persistence Time: 450 hr

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