ChemSpider 2D Image | 4-(5-Chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-amine | C12H9ClN2S2

4-(5-Chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-amine

  • Molecular FormulaC12H9ClN2S2
  • Average mass280.796 Da
  • Monoisotopic mass279.989563 Da
  • ChemSpider ID2102488

More details:

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

2-Thiazolamine, 4-(5-chloro-3-methylbenzo[b]thien-2-yl)- [ACD/Index Name]
4-(5-Chlor-3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
4-(5-Chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-amine [ACD/IUPAC Name]
4-(5-Chloro-3-méthyl-1-benzothiophén-2-yl)-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
4-(5-chloro-3-methylbenzo[b]thiophen-2-yl)-1,3-thiazol-2-amine
4-(5-chloro-3-methylbenzo[b]thiophen-2-yl)thiazol-2-amine
MFCD00113077

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

ZINC01040595 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 481.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 245.0±27.3 °C
    Index of Refraction: 1.743
    Molar Refractivity: 77.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.50
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1737.75
    ACD/KOC (pH 5.5): 7217.88
    ACD/LogD (pH 7.4): 4.58
    ACD/BCF (pH 7.4): 1771.02
    ACD/KOC (pH 7.4): 7356.06
    Polar Surface Area: 95 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 65.2±3.0 dyne/cm
    Molar Volume: 191.5±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-008  (Modified Grain method)
    Subcooled liquid VP: 6.4E-007 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):  1.318
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.428 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.616E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -9.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2524
   Biowin2 (Non-Linear Model)     :   0.0131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1623  (months      )
   Biowin4 (Primary Survey Model) :   3.1004  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2004
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5975
 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):  8.53E-005 Pa (6.4E-007 mm Hg)
  Log Koa (Koawin est  ): 14.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0352 
       Octanol/air (Koa) model:  80.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.559 
       Mackay model           :  0.738 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.2164 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.112 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.649 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.509E+004
      Log Koc:  4.179 

 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 = 2.979 (BCF = 952.9)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.175E+008  hours   (9.064E+006 days)
    Half-Life from Model Lake : 2.373E+009  hours   (9.888E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       5.14e-005       8.22         1000       
   Water     6.93            1.44e+003    1000       
   Soil      80.1            2.88e+003    1000       
   Sediment  13              1.3e+004     0          
     Persistence Time: 3.28e+003 hr

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