ChemSpider 2D Image | MFCD01622937 | C20H16N2O3S

MFCD01622937

  • Molecular FormulaC20H16N2O3S
  • Average mass364.418 Da
  • Monoisotopic mass364.088165 Da
  • ChemSpider ID871553

More details:

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

1H-Thieno[2,3-c]pyrazole-5-carboxylic acid, 3-methyl-1-phenyl-, 4-methoxyphenyl ester [ACD/Index Name]
3-Méthyl-1-phényl-1H-thiéno[2,3-c]pyrazole-5-carboxylate de 4-méthoxyphényle [French] [ACD/IUPAC Name]
4-METHOXYPHENYL 3-METHYL-1-PHENYL-1H-THIENO(2,3-C)PYRAZOLE-5-CARBOXYLATE
4-Methoxyphenyl 3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylate [ACD/IUPAC Name]
4-Methoxyphenyl-3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-5-carboxylat [German] [ACD/IUPAC Name]
MFCD01622937
(4-methoxyphenyl) 3-methyl-1-phenylthieno[2,3-c]pyrazole-5-carboxylate
328548-61-4 [RN]
AC1LJYLA
AGN-PC-0JZB2V
More...

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

AK-968/12513109 [DBID]
BAS 01850793 [DBID]
ZINC00668544 [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: 491.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 250.8±28.7 °C
    Index of Refraction: 1.657
    Molar Refractivity: 102.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.80
    ACD/LogD (pH 5.5): 5.38
    ACD/BCF (pH 5.5): 7186.96
    ACD/KOC (pH 5.5): 20049.61
    ACD/LogD (pH 7.4): 5.38
    ACD/BCF (pH 7.4): 7186.97
    ACD/KOC (pH 7.4): 20049.63
    Polar Surface Area: 82 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 49.5±7.0 dyne/cm
    Molar Volume: 279.0±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-010  (Modified Grain method)
    Subcooled liquid VP: 1.76E-008 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):  0.7287
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50959 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.059E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -11.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0629
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4231  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5644  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2910
   Biowin6 (MITI Non-Linear Model):   0.0631
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0015
 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):  2.35E-006 Pa (1.76E-008 mm Hg)
  Log Koa (Koawin est  ): 15.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28 
       Octanol/air (Koa) model:  1.71E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9102 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.715E+004
      Log Koc:  4.434 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.200E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.102  days   
  Kb Half-Life at pH 7:     191.021  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.764 (BCF = 581)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.007E+010  hours   (4.195E+008 days)
    Half-Life from Model Lake : 1.098E+011  hours   (4.577E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       5.55e-005       9.2          1000       
   Water     10              900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  7.51            8.1e+003     0          
     Persistence Time: 1.99e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement