ChemSpider 2D Image | 2-(2-Thienyl)-4-thiazolemethanamine | C8H8N2S2

2-(2-Thienyl)-4-thiazolemethanamine

  • Molecular FormulaC8H8N2S2
  • Average mass196.292 Da
  • Monoisotopic mass196.012894 Da
  • ChemSpider ID2056639

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

(2-(thiophen-2-yl)thiazol-4-yl)methanamine
[2-(2-THIENYL)-1,3-THIAZOL-4-YL]METHYLAMINE
1-[2-(2-Thienyl)-1,3-thiazol-4-yl]methanamin [German] [ACD/IUPAC Name]
1-[2-(2-Thienyl)-1,3-thiazol-4-yl]methanamine [ACD/IUPAC Name]
1-[2-(2-Thiényl)-1,3-thiazol-4-yl]méthanamine [French] [ACD/IUPAC Name]
1-[2-(Thiophen-2-yl)-1,3-thiazol-4-yl]methanamine
2-(2-Thienyl)-4-thiazolemethanamine
321309-35-7 [RN]
4-Thiazolemethanamine, 2-(2-thienyl)- [ACD/Index Name]
(2-(2-thienyl)-1,3-thiazol-4-yl)methylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02682000 [DBID]
SDCCGMLS-0065956.P001 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 366.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.3±3.0 kJ/mol
    Flash Point: 175.7±28.7 °C
    Index of Refraction: 1.659
    Molar Refractivity: 54.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.71
    ACD/LogD (pH 5.5): -0.49
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.99
    ACD/LogD (pH 7.4): 1.04
    ACD/BCF (pH 7.4): 3.14
    ACD/KOC (pH 7.4): 67.09
    Polar Surface Area: 95 Å2
    Polarizability: 21.5±0.5 10-24cm3
    Surface Tension: 58.9±3.0 dyne/cm
    Molar Volume: 146.9±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000184 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):  3.63e+004
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9667 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.252E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -9.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8079
   Biowin2 (Non-Linear Model)     :   0.7911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7898  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6078  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1387
   Biowin6 (MITI Non-Linear Model):   0.0444
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6243
 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):  0.0245 Pa (0.000184 mm Hg)
  Log Koa (Koawin est  ): 10.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  0.00662 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0044 
       Mackay model           :  0.00969 
       Octanol/air (Koa) model:  0.346 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.7273 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00704 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4320
      Log Koc:  3.635 

 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 = 0.299 (BCF = 1.991)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.532E+007  hours   (1.888E+006 days)
    Half-Life from Model Lake : 4.944E+008  hours   (2.06E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.000392        5.27         1000       
   Water     31.6            360          1000       
   Soil      68.3            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 632 hr

    Click to predict properties on the Chemicalize site


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