ChemSpider 2D Image | Methyl 4-[[2-[2-(4-methylphenyl)-4-thiazolyl]ethyl]amino]-3-nitrobenzoate | C20H19N3O4S

Methyl 4-[[2-[2-(4-methylphenyl)-4-thiazolyl]ethyl]amino]-3-nitrobenzoate

  • Molecular FormulaC20H19N3O4S
  • Average mass397.448 Da
  • Monoisotopic mass397.109619 Da
  • ChemSpider ID2991751

More details:

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

4-({2-[2-(4-Méthylphényl)-1,3-thiazol-4-yl]éthyl}amino)-3-nitrobenzoate de méthyle [French] [ACD/IUPAC Name]
861211-03-2 [RN]
Benzoic acid, 4-[[2-[2-(4-methylphenyl)-4-thiazolyl]ethyl]amino]-3-nitro-, methyl ester [ACD/Index Name]
Methyl 4-({2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl}amino)-3-nitrobenzoate [ACD/IUPAC Name]
Methyl 4-[[2-[2-(4-methylphenyl)-4-thiazolyl]ethyl]amino]-3-nitrobenzoate
Methyl-4-({2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl}amino)-3-nitrobenzoat [German] [ACD/IUPAC Name]
methyl 4-({2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl}amino)-3-nitrobenzenecarboxylate
MFCD04124953 [MDL number]

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

MLS000547289 [DBID]
SMR000180387 [DBID]
ZINC04051729 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 614.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.2±3.0 kJ/mol
    Flash Point: 325.7±34.3 °C
    Index of Refraction: 1.648
    Molar Refractivity: 109.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.22
    ACD/LogD (pH 5.5): 5.19
    ACD/BCF (pH 5.5): 5182.88
    ACD/KOC (pH 5.5): 15861.93
    ACD/LogD (pH 7.4): 5.19
    ACD/BCF (pH 7.4): 5188.12
    ACD/KOC (pH 7.4): 15877.98
    Polar Surface Area: 125 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 300.1±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-011  (Modified Grain method)
    Subcooled liquid VP: 2.39E-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):  0.03831
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01047 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.938E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -12.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3031
   Biowin2 (Non-Linear Model)     :   0.1398
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0068  (months      )
   Biowin4 (Primary Survey Model) :   3.1495  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3705
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7945
 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):  3.19E-007 Pa (2.39E-009 mm Hg)
  Log Koa (Koawin est  ): 17.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41 
       Octanol/air (Koa) model:  2.3E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5369 E-12 cm3/molecule-sec
      Half-Life =     0.521 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.250 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.825E+004
      Log Koc:  4.946 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.495E-002  L/mol-sec
  Kb Half-Life at pH 8:     107.024  days   
  Kb Half-Life at pH 7:       2.930  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.735 (BCF = 5429)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.782E+010  hours   (3.242E+009 days)
    Half-Life from Model Lake : 8.489E+011  hours   (3.537E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       2.43e-005       12.5         1000       
   Water     3.08            1.44e+003    1000       
   Soil      54.8            2.88e+003    1000       
   Sediment  42.1            1.3e+004     0          
     Persistence Time: 4.8e+003 hr

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