ChemSpider 2D Image | [2-(Allylamino)-4-amino-1,3-thiazol-5-yl](3-nitrophenyl)methanone | C13H12N4O3S

[2-(Allylamino)-4-amino-1,3-thiazol-5-yl](3-nitrophenyl)methanone

  • Molecular FormulaC13H12N4O3S
  • Average mass304.324 Da
  • Monoisotopic mass304.063019 Da
  • ChemSpider ID3547159

More details:






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

[2-(Allylamino)-4-amino-1,3-thiazol-5-yl](3-nitrophenyl)methanon [German] [ACD/IUPAC Name]
[2-(Allylamino)-4-amino-1,3-thiazol-5-yl](3-nitrophenyl)methanone [ACD/IUPAC Name]
[2-(Allylamino)-4-amino-1,3-thiazol-5-yl](3-nitrophényl)méthanone [French] [ACD/IUPAC Name]
[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](3-nitrophenyl)methanone
Methanone, [4-amino-2-(2-propen-1-ylamino)-5-thiazolyl](3-nitrophenyl)- [ACD/Index Name]
339020-04-1 [RN]
5-(3-nitrobenzoyl)-N2-(prop-2-en-1-yl)-1,3-thiazole-2,4-diamine
MFCD01443876 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 545.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 283.7±32.9 °C
    Index of Refraction: 1.700
    Molar Refractivity: 81.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.51
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 40.32
    ACD/KOC (pH 5.5): 490.61
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 40.35
    ACD/KOC (pH 7.4): 491.00
    Polar Surface Area: 142 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 70.0±3.0 dyne/cm
    Molar Volume: 211.9±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) =  2.27
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  469.96  (Adapted Stein & Brown method)
        Melting Pt (deg C):  198.57  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.32E-009  (Modified Grain method)
        Subcooled liquid VP: 1.56E-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):  53.94
           log Kow used: 2.27 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1544.9 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.96E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.722E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.27  (KowWin est)
      Log Kaw used:  -16.096  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.366
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.1630
       Biowin2 (Non-Linear Model)     :   0.0003
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0647  (months      )
       Biowin4 (Primary Survey Model) :   3.0613  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.4776
       Biowin6 (MITI Non-Linear Model):   0.0001
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9018
     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):  2.08E-005 Pa (1.56E-007 mm Hg)
      Log Koa (Koawin est  ): 18.366
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.144 
           Octanol/air (Koa) model:  5.7E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.839 
           Mackay model           :  0.92 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  36.6083 E-12 cm3/molecule-sec
          Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.506 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
          Half-Life =     0.955 Days (at 7E11 mol/cm3)
          Half-Life =     22.920 Hrs
       Fraction sorbed to airborne particulates (phi): 0.88 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1489
          Log Koc:  3.173 
    
     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 = 0.211 (BCF = 1.625)
           log Kow used: 2.27 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.96E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.211E+014  hours   (2.171E+013 days)
        Half-Life from Model Lake : 5.685E+015  hours   (2.369E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.59  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.49  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       1.05e-010       5.37         1000       
       Water     18              1.44e+003    1000       
       Soil      81.9            2.88e+003    1000       
       Sediment  0.103           1.3e+004     0          
         Persistence Time: 2.16e+003 hr
    
    
    
    
                        

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