ChemSpider 2D Image | MFCD09951983 | C19H18N2O2S

MFCD09951983

  • Molecular FormulaC19H18N2O2S
  • Average mass338.423 Da
  • Monoisotopic mass338.108887 Da
  • ChemSpider ID9841972

More details:

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

4-[Méthyl(2-phényl-1,3-thiazol-4-yl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[methyl(2-phenyl-4-thiazolyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-[methyl(2-phenyl-1,3-thiazol-4-yl)amino]benzoate [ACD/IUPAC Name]
Ethyl-4-[methyl(2-phenyl-1,3-thiazol-4-yl)amino]benzoat [German] [ACD/IUPAC Name]
MFCD09951983
[880090-88-0] [RN]
1-Ethyl-5-methyl-1H-pyrazole-3-carboxylic acid [ACD/IUPAC Name]
880090-88-0 [RN]
AGN-PC-00DQVN
BCPP000150
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Biochemicals & small molecules/Agonists & activators Hello Bio HB3105
      Cell Biology Tocris Bioscience 5186
      Cell process/Stem cells/Differentiation Hello Bio HB3105
      Neural Stem Cells Tocris Bioscience 5186
      Neuropathiazol is a synthetic small molecule that induces neuronal differentiation of adult hippocampal neural progenitor cells. MedChem Express http://www.medchemexpress.com/Ro-28-1675.html, HY-10591
      Others MedChem Express HY-10591
      Selective inducer of neuronal differentiation in cultured hippocampal neural progenitor cells (NPCs). Selectively suppresses astrocyte differentiation when induced by LIF, BMP2 and FBS compared to ret inoic acid. Enhances maturation of NPC derived neurons. Tocris Bioscience 5186
      Selective inducer of neuronal differentiation in cultured hippocampal neural progenitor cells (NPCs). Selectively suppresses astrocyte differentiation when induced by LIF, BMP2 and FBS compared to retinoic acid. Enhances maturation of NPC derived neurons. Tocris Bioscience 5186
      Selective inducer of neuronal differentiation in hippocampal neural progenitors Tocris Bioscience 5186
      Selective neuronal differentiation inducer in hippocampal neural progenitors Hello Bio HB3105
      Stem Cell Differentiation Tocris Bioscience 5186
      Stem Cells Tocris Bioscience 5186

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

Density: 1.2±0.1 g/cm3
Boiling Point: 517.1±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 266.6±31.8 °C
Index of Refraction: 1.626
Molar Refractivity: 97.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3188.45
ACD/KOC (pH 5.5): 11205.22
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3189.38
ACD/KOC (pH 7.4): 11208.50
Polar Surface Area: 71 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 276.4±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-009  (Modified Grain method)
    Subcooled liquid VP: 2.22E-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):  0.2065
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1947 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.634E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -9.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6834
   Biowin2 (Non-Linear Model)     :   0.8651
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3587  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3053  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0966
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9362
 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):  2.96E-005 Pa (2.22E-007 mm Hg)
  Log Koa (Koawin est  ): 14.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.785 
       Mackay model           :  0.89 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.8641 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.996 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.838 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.235E+004
      Log Koc:  4.627 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.823E-004  L/mol-sec
  Kb Half-Life at pH 8:      32.188  years  
  Kb Half-Life at pH 7:     321.879  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.400 (BCF = 2510)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.066E+008  hours   (4.443E+006 days)
    Half-Life from Model Lake : 1.163E+009  hours   (4.847E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       0.000334        1.99         1000       
   Water     6.45            900          1000       
   Soil      64.6            1.8e+003     1000       
   Sediment  28.9            8.1e+003     0          
     Persistence Time: 2.53e+003 hr

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