ChemSpider 2D Image | 4-(2,5-Dichlorophenyl)-5-methyl-1,3-thiazol-2-amine | C10H8Cl2N2S

4-(2,5-Dichlorophenyl)-5-methyl-1,3-thiazol-2-amine

  • Molecular FormulaC10H8Cl2N2S
  • Average mass259.155 Da
  • Monoisotopic mass257.978516 Da
  • ChemSpider ID4466963

More details:

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

2-Thiazolamine, 4-(2,5-dichlorophenyl)-5-methyl- [ACD/Index Name]
4-(2,5-Dichlorophenyl)-5-methyl-1,3-thiazol-2-amine [ACD/IUPAC Name]
4-(2,5-Dichlorophényl)-5-méthyl-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
4-(2,5-Dichlorphenyl)-5-methyl-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
4-(2,5-dichlorophenyl)-5-methyl-1,3-thiazole-2-ylamine
4-(2,5-Dichloro-phenyl)-5-methyl-thiazol-2-ylamine
924848-79-3 [RN]
AC1NSBOP
AGN-PC-0LPTV0
AKOS005536078
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4118/0175595 [DBID]
ZINC04710798 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 386.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.6±3.0 kJ/mol
    Flash Point: 187.7±26.5 °C
    Index of Refraction: 1.657
    Molar Refractivity: 66.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 330.40
    ACD/KOC (pH 5.5): 2198.57
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 337.33
    ACD/KOC (pH 7.4): 2244.70
    Polar Surface Area: 67 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 179.9±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.77E-007  (Modified Grain method)
    Subcooled liquid VP: 1.67E-005 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):  3.49
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.226 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.30E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.592E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -8.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0802
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0035  (months      )
   Biowin4 (Primary Survey Model) :   2.9663  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1381
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9043
 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):  0.00223 Pa (1.67E-005 mm Hg)
  Log Koa (Koawin est  ): 13.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00135 
       Octanol/air (Koa) model:  2.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0464 
       Mackay model           :  0.0973 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2317 E-12 cm3/molecule-sec
      Half-Life =     4.793 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    57.512 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0719 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4061
      Log Koc:  3.609 

 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 = 2.708 (BCF = 510.8)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.496E+007  hours   (6.234E+005 days)
    Half-Life from Model Lake : 1.632E+008  hours   (6.8E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.000297        115          1000       
   Water     7.82            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  6.56            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

    Click to predict properties on the Chemicalize site


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