ChemSpider 2D Image | 5-Chloro-N-[2-(3-chlorophenyl)-5-oxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-2-nitrobenzamide | C18H12Cl2N4O4S

5-Chloro-N-[2-(3-chlorophenyl)-5-oxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-2-nitrobenzamide

  • Molecular FormulaC18H12Cl2N4O4S
  • Average mass451.283 Da
  • Monoisotopic mass449.995636 Da
  • ChemSpider ID4226044

More details:

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

5-Chlor-N-[2-(3-chlorphenyl)-5-oxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-2-nitrobenzamid [German] [ACD/IUPAC Name]
5-Chloro-N-[2-(3-chlorophenyl)-5-oxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-2-nitrobenzamide [ACD/IUPAC Name]
5-Chloro-N-[2-(3-chlorophényl)-5-oxydo-2,6-dihydro-4H-thiéno[3,4-c]pyrazol-3-yl]-2-nitrobenzamide [French] [ACD/IUPAC Name]
Benzamide, 5-chloro-N-[2-(3-chlorophenyl)-2,6-dihydro-5-oxido-4H-thieno[3,4-c]pyrazol-3-yl]-2-nitro- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 658.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.9±3.0 kJ/mol
Flash Point: 351.8±31.5 °C
Index of Refraction: 1.793
Molar Refractivity: 109.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 275.17
ACD/KOC (pH 5.5): 1940.30
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 274.91
ACD/KOC (pH 7.4): 1938.49
Polar Surface Area: 129 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 81.9±7.0 dyne/cm
Molar Volume: 258.7±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-015  (Modified Grain method)
    Subcooled liquid VP: 1.9E-012 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):  10.12
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.094 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.367E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -22.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0730
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5649  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9630  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7329
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4331
 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):  2.53E-010 Pa (1.9E-012 mm Hg)
  Log Koa (Koawin est  ): 24.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+004 
       Octanol/air (Koa) model:  3.94E+011 
   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 = 107.7802 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.191 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    :  3184
      Log Koc:  3.503 

 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 = 0.896 (BCF = 7.867)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.948E+020  hours   (2.895E+019 days)
    Half-Life from Model Lake :  7.58E+021  hours   (3.158E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       7.46e-012       2.38         1000       
   Water     21.5            4.32e+003    1000       
   Soil      78.4            8.64e+003    1000       
   Sediment  0.0953          3.89e+004    0          
     Persistence Time: 3.2e+003 hr

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