ChemSpider 2D Image | 4-[5-(2,4-Dichlorophenyl)-2-furyl]-1,3-thiazol-2-amine | C13H8Cl2N2OS

4-[5-(2,4-Dichlorophenyl)-2-furyl]-1,3-thiazol-2-amine

  • Molecular FormulaC13H8Cl2N2OS
  • Average mass311.186 Da
  • Monoisotopic mass309.973450 Da
  • ChemSpider ID4338819

More details:






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

2-Thiazolamine, 4-[5-(2,4-dichlorophenyl)-2-furanyl]- [ACD/Index Name]
4-[5-(2,4-Dichlorophenyl)-2-furyl]-1,3-thiazol-2-amine [ACD/IUPAC Name]
4-[5-(2,4-Dichlorophényl)-2-furyl]-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
4-[5-(2,4-Dichlorphenyl)-2-furyl]-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
338785-87-8 [RN]
4-[5-(2,4-dichlorophenyl)-2-furyl]-1,3-thiazol-2-ylamine
4-[5-(2,4-dichlorophenyl)furan-2-yl]-1,3-thiazol-2-amine
MFCD00202423 [MDL number]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.5±0.1 g/cm3
    Boiling Point: 463.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.5±3.0 kJ/mol
    Flash Point: 234.3±27.3 °C
    Index of Refraction: 1.661
    Molar Refractivity: 78.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.47
    ACD/LogD (pH 5.5): 4.25
    ACD/BCF (pH 5.5): 988.69
    ACD/KOC (pH 5.5): 4813.65
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1012.63
    ACD/KOC (pH 7.4): 4930.18
    Polar Surface Area: 80 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 211.7±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) =  5.01
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  453.94  (Adapted Stein & Brown method)
        Melting Pt (deg C):  191.08  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.11E-009  (Modified Grain method)
        Subcooled liquid VP: 3.92E-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):  0.553
           log Kow used: 5.01 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  7.3389 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.37E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.264E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.01  (KowWin est)
      Log Kaw used:  -9.748  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.758
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0008
       Biowin2 (Non-Linear Model)     :   0.0006
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9633  (months      )
       Biowin4 (Primary Survey Model) :   2.9597  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3097
       Biowin6 (MITI Non-Linear Model):   0.0006
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8189
     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):  5.23E-005 Pa (3.92E-007 mm Hg)
      Log Koa (Koawin est  ): 14.758
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0574 
           Octanol/air (Koa) model:  141 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.675 
           Mackay model           :  0.821 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  34.3301 E-12 cm3/molecule-sec
          Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.739 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.748 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5.03E+004
          Log Koc:  4.702 
    
     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 = 3.160 (BCF = 1445)
           log Kow used: 5.01 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.363E+008  hours   (9.848E+006 days)
        Half-Life from Model Lake : 2.578E+009  hours   (1.074E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              78.02  percent
        Total biodegradation:        0.68  percent
        Total sludge adsorption:    77.34  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       6.58e-005       7.48         1000       
       Water     6.12            1.44e+003    1000       
       Soil      74.8            2.88e+003    1000       
       Sediment  19.1            1.3e+004     0          
         Persistence Time: 3.51e+003 hr
    
    
    
    
                        

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