ChemSpider 2D Image | 1-(1,2-Thiazol-3-yl)methanamine | C4H6N2S

1-(1,2-Thiazol-3-yl)methanamine

  • Molecular FormulaC4H6N2S
  • Average mass114.169 Da
  • Monoisotopic mass114.025169 Da
  • ChemSpider ID11511289

More details:

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

1-(1,2-Thiazol-3-yl)methanamin [German] [ACD/IUPAC Name]
1-(1,2-Thiazol-3-yl)methanamine [ACD/IUPAC Name]
1-(1,2-Thiazol-3-yl)méthanamine [French] [ACD/IUPAC Name]
3-Isothiazolemethanamine [ACD/Index Name]
40064-68-4 [RN]
(1,2-thiazol-3-yl)methanamine
(isothiazol-3-yl)methanamine
1,2-THIAZOL-3-YLMETHANAMINE
3-(Aminomethyl)isothiazole
4-tert-butyl-2-phenylphenol
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 120.1±22.0 °C at 760 mmHg
    Vapour Pressure: 15.5±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 35.8±3.0 kJ/mol
    Flash Point: 26.5±22.3 °C
    Index of Refraction: 1.592
    Molar Refractivity: 31.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.32
    ACD/LogD (pH 5.5): -2.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.58
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.33
    Polar Surface Area: 67 Å2
    Polarizability: 12.4±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 92.1±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) =  -0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.234  (Modified Grain method)
    Subcooled liquid VP: 0.284 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):  1e+006
       log Kow used: -0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9685e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.515E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.29  (KowWin est)
  Log Kaw used:  -6.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8470
   Biowin2 (Non-Linear Model)     :   0.9240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9713  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3665
   Biowin6 (MITI Non-Linear Model):   0.2811
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8152
 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):  37.9 Pa (0.284 mm Hg)
  Log Koa (Koawin est  ): 6.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92E-008 
       Octanol/air (Koa) model:  6.34E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.86E-006 
       Mackay model           :  6.34E-006 
       Octanol/air (Koa) model:  5.07E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.1650 E-12 cm3/molecule-sec
      Half-Life =     0.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.870 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.6E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  210.9
      Log Koc:  2.324 

 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: -0.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.287E+005  hours   (5363 days)
    Half-Life from Model Lake : 1.404E+006  hours   (5.851E+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       0.103           7.74         1000       
   Water     39.6            360          1000       
   Soil      60.2            720          1000       
   Sediment  0.0728          3.24e+003    0          
     Persistence Time: 543 hr

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