ChemSpider 2D Image | MFCD01996199 | C21H17N3O3S

MFCD01996199

  • Molecular FormulaC21H17N3O3S
  • Average mass391.443 Da
  • Monoisotopic mass391.099060 Da
  • ChemSpider ID898265

More details:

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

2-{[(3-Méthyl-1-phényl-1H-thiéno[2,3-c]pyrazol-5-yl)carbonyl]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)carbonyl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-{[(3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)carbonyl]amino}benzoate [ACD/IUPAC Name]
Methyl-2-{[(3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)carbonyl]amino}benzoat [German] [ACD/IUPAC Name]
MFCD01996199
2-[(3-Methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carbonyl)-amino]-benzoic acid methyl ester
378208-24-3 [RN]
ME 2-(((3-METHYL-1-PHENYL-1H-THIENO(2,3-C)PYRAZOL-5-YL)CARBONYL)AMINO)BENZOATE
methyl 2-(3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxamido)benzoate
methyl 2-[(3-methyl-1-phenylthieno[2,3-c]pyrazole-5-carbonyl)amino]benzoate
More...

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

AG-664/40792093 [DBID]
BAS 05675978 [DBID]
ZINC00721892 [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: 464.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 234.7±28.7 °C
    Index of Refraction: 1.680
    Molar Refractivity: 109.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.82
    ACD/LogD (pH 5.5): 5.22
    ACD/BCF (pH 5.5): 5489.24
    ACD/KOC (pH 5.5): 16532.37
    ACD/LogD (pH 7.4): 5.22
    ACD/BCF (pH 7.4): 5489.03
    ACD/KOC (pH 7.4): 16531.72
    Polar Surface Area: 101 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 53.2±7.0 dyne/cm
    Molar Volume: 290.5±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-013  (Modified Grain method)
    Subcooled liquid VP: 6.01E-011 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):  0.3361
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0485 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.421E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -16.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1283
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3673  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6537  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1420
   Biowin6 (MITI Non-Linear Model):   0.0196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7474
 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):  8.01E-009 Pa (6.01E-011 mm Hg)
  Log Koa (Koawin est  ): 21.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  374 
       Octanol/air (Koa) model:  2.62E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4924 E-12 cm3/molecule-sec
      Half-Life =     0.690 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.285 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3918
      Log Koc:  3.593 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.918 (BCF = 827.5)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.007E+015  hours   (4.197E+013 days)
    Half-Life from Model Lake : 1.099E+016  hours   (4.579E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       2.01e-007       16.6         1000       
   Water     9.4             900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  11.1            8.1e+003     0          
     Persistence Time: 2.07e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement