ChemSpider 2D Image | 5-tert-butyl-1,2-thiazol-3-amine | C7H12N2S

5-tert-butyl-1,2-thiazol-3-amine

  • Molecular FormulaC7H12N2S
  • Average mass156.249 Da
  • Monoisotopic mass156.072113 Da
  • ChemSpider ID10553045

More details:

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

127024-28-6 [RN]
3-Isothiazolamine, 5-(1,1-dimethylethyl)- [ACD/Index Name]
5-(2-Methyl-2-propanyl)-1,2-thiazol-3-amin [German] [ACD/IUPAC Name]
5-(2-Methyl-2-propanyl)-1,2-thiazol-3-amine [ACD/IUPAC Name]
5-(2-Méthyl-2-propanyl)-1,2-thiazol-3-amine [French] [ACD/IUPAC Name]
5-tert-butyl-1,2-thiazol-3-amine
5-(tert-Butyl)isothiazol-3-amine
5-tert-butyl-3-isothiazolamine
5-tert-Butylisothiazol-3-amine
Chemistry 12412
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 176.6±38.0 °C at 760 mmHg
    Vapour Pressure: 1.1±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 41.3±3.0 kJ/mol
    Flash Point: 60.6±26.8 °C
    Index of Refraction: 1.556
    Molar Refractivity: 45.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.22
    ACD/LogD (pH 5.5): 1.07
    ACD/BCF (pH 5.5): 2.28
    ACD/KOC (pH 5.5): 33.99
    ACD/LogD (pH 7.4): 1.96
    ACD/BCF (pH 7.4): 17.84
    ACD/KOC (pH 7.4): 266.53
    Polar Surface Area: 67 Å2
    Polarizability: 18.0±0.5 10-24cm3
    Surface Tension: 41.6±3.0 dyne/cm
    Molar Volume: 141.1±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00629  (Modified Grain method)
    Subcooled liquid VP: 0.0171 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):  1435
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10308 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.012E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -5.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2555
   Biowin2 (Non-Linear Model)     :   0.0552
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5068  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3605  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1667
   Biowin6 (MITI Non-Linear Model):   0.0670
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1101
 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):  2.28 Pa (0.0171 mm Hg)
  Log Koa (Koawin est  ): 7.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-006 
       Octanol/air (Koa) model:  1.5E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.75E-005 
       Mackay model           :  0.000105 
       Octanol/air (Koa) model:  0.0012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.7836 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.752 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.64E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  173.3
      Log Koc:  2.239 

 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 = 0.829 (BCF = 6.743)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.872E+004  hours   (779.9 days)
    Half-Life from Model Lake : 2.043E+005  hours   (8513 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       0.073           1.5          1000       
   Water     29.6            900          1000       
   Soil      70.3            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 879 hr

    Click to predict properties on the Chemicalize site


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