ChemSpider 2D Image | MFCD01622934 | C21H18N4O3S

MFCD01622934

  • Molecular FormulaC21H18N4O3S
  • Average mass406.458 Da
  • Monoisotopic mass406.109955 Da
  • ChemSpider ID946981

More details:

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

1H-Thieno[2,3-c]pyrazole-5-carboxamide, N-(2,4-dimethyl-5-nitrophenyl)-3-methyl-1-phenyl- [ACD/Index Name]
MFCD01622934
N-(2,4-Dimethyl-5-nitrophenyl)-3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethyl-5-nitrophenyl)-3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxamide [ACD/IUPAC Name]
N-(2,4-Diméthyl-5-nitrophényl)-3-méthyl-1-phényl-1H-thiéno[2,3-c]pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
328548-56-7 [RN]
3-Methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid (2,4-dimethyl-5-nitro-phenyl)-amide
AC1LLKSB
AGN-PC-0K0OIK
MolPort-000-812-152
More...

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

A2196/0092402 [DBID]
AG-205/12387508 [DBID]
BAS 00990015 [DBID]
EU-0003209 [DBID]
ZINC00845778 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 477.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 242.5±28.7 °C
    Index of Refraction: 1.703
    Molar Refractivity: 113.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.02
    ACD/LogD (pH 5.5): 5.36
    ACD/BCF (pH 5.5): 6933.09
    ACD/KOC (pH 5.5): 19540.04
    ACD/LogD (pH 7.4): 5.36
    ACD/BCF (pH 7.4): 6932.58
    ACD/KOC (pH 7.4): 19538.61
    Polar Surface Area: 121 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 56.3±7.0 dyne/cm
    Molar Volume: 291.2±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-014  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  0.04639
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026025 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.56E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.064E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -16.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7512
   Biowin2 (Non-Linear Model)     :   0.7211
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8746  (months      )
   Biowin4 (Primary Survey Model) :   3.1577  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3679
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6064
 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):  1.35E-009 Pa (1.01E-011 mm Hg)
  Log Koa (Koawin est  ): 21.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+003 
       Octanol/air (Koa) model:  9.68E+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 =  13.1880 E-12 cm3/molecule-sec
      Half-Life =     0.811 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.733 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    :  2.582E+004
      Log Koc:  4.412 

 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 = 3.258 (BCF = 1811)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  8.56E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.379E+015  hours   (5.746E+013 days)
    Half-Life from Model Lake : 1.504E+016  hours   (6.268E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       5.41e-007       19.5         1000       
   Water     5.59            1.44e+003    1000       
   Soil      71.3            2.88e+003    1000       
   Sediment  23.1            1.3e+004     0          
     Persistence Time: 3.68e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement