ChemSpider 2D Image | [5-(4-Nitro-phenyl)-4,5-dihydro-thiazol-2-yl]-o-tolyl-amine | C16H15N3O2S

[5-(4-Nitro-phenyl)-4,5-dihydro-thiazol-2-yl]-o-tolyl-amine

  • Molecular FormulaC16H15N3O2S
  • Average mass313.374 Da
  • Monoisotopic mass313.088501 Da
  • ChemSpider ID3006553

More details:

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

[5-(4-Nitro-phenyl)-4,5-dihydro-thiazol-2-yl]-o-tolyl-amine
2-Thiazolamine, 4,5-dihydro-N-(2-methylphenyl)-5-(4-nitrophenyl)- [ACD/Index Name]
N-(2-Methylphenyl)-5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
N-(2-Methylphenyl)-5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine [ACD/IUPAC Name]
N-(2-Méthylphényl)-5-(4-nitrophényl)-4,5-dihydro-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
4,?5-?dihydro-?N-?(2-?methylphenyl)?-?5-?(4-?nitrophenyl)?-2-?Thiazolamine
438030-43-4 [RN]
5-(4-Nitrophenyl)-N-(o-tolyl)-4,5-dihydrothiazol-2-amine
MFCD03478340 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 490.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.7±3.0 kJ/mol
    Flash Point: 250.5±31.5 °C
    Index of Refraction: 1.680
    Molar Refractivity: 88.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 3.46
    ACD/BCF (pH 5.5): 199.16
    ACD/KOC (pH 5.5): 1172.55
    ACD/LogD (pH 7.4): 3.87
    ACD/BCF (pH 7.4): 508.64
    ACD/KOC (pH 7.4): 2994.61
    Polar Surface Area: 96 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 55.0±7.0 dyne/cm
    Molar Volume: 233.1±7.0 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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.3E-009  (Modified Grain method)
    Subcooled liquid VP: 4.89E-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):  0.2579
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58908 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.487E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -10.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.660
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1142
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1273  (months      )
   Biowin4 (Primary Survey Model) :   3.1103  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4483
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8779
 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):  6.52E-005 Pa (4.89E-007 mm Hg)
  Log Koa (Koawin est  ): 15.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.046 
       Octanol/air (Koa) model:  1.12E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.624 
       Mackay model           :  0.786 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.3539 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.906 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.705 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.536E+004
      Log Koc:  4.743 

 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 = 3.095 (BCF = 1245)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.278E+009  hours   (9.491E+007 days)
    Half-Life from Model Lake : 2.485E+010  hours   (1.035E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       5.98e-006       3.81         1000       
   Water     6.42            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  16.8            1.3e+004     0          
     Persistence Time: 3.42e+003 hr

    Click to predict properties on the Chemicalize site


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