ChemSpider 2D Image | {4-Amino-2-[(4-chlorophenyl)amino]-1,3-thiazol-5-yl}(3-nitrophenyl)methanone | C16H11ClN4O3S

{4-Amino-2-[(4-chlorophenyl)amino]-1,3-thiazol-5-yl}(3-nitrophenyl)methanone

  • Molecular FormulaC16H11ClN4O3S
  • Average mass374.802 Da
  • Monoisotopic mass374.024048 Da
  • ChemSpider ID1225827

More details:






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

{4-Amino-2-[(4-chlorophenyl)amino]-1,3-thiazol-5-yl}(3-nitrophenyl)methanone [ACD/IUPAC Name]
{4-Amino-2-[(4-chlorophényl)amino]-1,3-thiazol-5-yl}(3-nitrophényl)méthanone [French] [ACD/IUPAC Name]
{4-Amino-2-[(4-chlorphenyl)amino]-1,3-thiazol-5-yl}(3-nitrophenyl)methanon [German] [ACD/IUPAC Name]
Methanone, [4-amino-2-[(4-chlorophenyl)amino]-5-thiazolyl](3-nitrophenyl)- [ACD/Index Name]
[4-amino-2-(4-chloroanilino)-1,3-thiazol-5-yl](3-nitrophenyl)methanone
339020-37-0 [RN]
4-aminothiazole, 2.0
MFCD01443890 [MDL number]
N2-(4-chlorophenyl)-5-(3-nitrobenzoyl)-1,3-thiazole-2,4-diamine

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

Bionet1_003023 [DBID]
ZINC01398640 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 624.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.5±3.0 kJ/mol
    Flash Point: 331.6±34.3 °C
    Index of Refraction: 1.738
    Molar Refractivity: 97.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.43
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 420.38
    ACD/KOC (pH 5.5): 2627.77
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 420.45
    ACD/KOC (pH 7.4): 2628.23
    Polar Surface Area: 142 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 75.6±3.0 dyne/cm
    Molar Volume: 242.4±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) =  3.74
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  538.87  (Adapted Stein & Brown method)
        Melting Pt (deg C):  230.75  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.72E-011  (Modified Grain method)
        Subcooled liquid VP: 2.81E-009 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):  1.14
           log Kow used: 3.74 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  93 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.78E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.441E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.74  (KowWin est)
      Log Kaw used:  -16.944  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  20.684
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.3790
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7023  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.7943  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.7162
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.4912
     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):  3.75E-007 Pa (2.81E-009 mm Hg)
      Log Koa (Koawin est  ): 20.684
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.01 
           Octanol/air (Koa) model:  1.19E+008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.997 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  44.4119 E-12 cm3/molecule-sec
          Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.890 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.057E+004
          Log Koc:  4.313 
    
     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 = 1.340 (BCF = 21.89)
           log Kow used: 3.74 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.78E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.077E+015  hours   (1.699E+014 days)
        Half-Life from Model Lake : 4.448E+016  hours   (1.853E+015 days)
    
     Removal In Wastewater Treatment:
        Total removal:              19.74  percent
        Total biodegradation:        0.24  percent
        Total sludge adsorption:    19.50  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       2.33e-010       5.78         1000       
       Water     4.37            4.32e+003    1000       
       Soil      94.7            8.64e+003    1000       
       Sediment  0.926           3.89e+004    0          
         Persistence Time: 7.88e+003 hr
    
    
    
    
                        

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