ChemSpider 2D Image | 4-(4-Methyl-1-piperazinyl)-N-[5-(2-thienylacetyl)-1,5-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide | C23H24N6O2S

4-(4-Methyl-1-piperazinyl)-N-[5-(2-thienylacetyl)-1,5-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide

  • Molecular FormulaC23H24N6O2S
  • Average mass448.541 Da
  • Monoisotopic mass448.168152 Da
  • ChemSpider ID10137725

More details:






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

4-(4-Methyl-1-piperazinyl)-N-[5-(2-thienylacetyl)-1,5-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamid [German] [ACD/IUPAC Name]
4-(4-Methyl-1-piperazinyl)-N-[5-(2-thienylacetyl)-1,5-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide [ACD/IUPAC Name]
4-(4-Méthyl-1-pipérazinyl)-N-{5-[2-(2-thiényl)acétyl]-1,5-dihydropyrrolo[3,4-c]pyrazol-3-yl}benzamide [French] [ACD/IUPAC Name]
4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
Benzamide, N-[1,5-dihydro-5-[2-(2-thienyl)acetyl]pyrrolo[3,4-c]pyrazol-3-yl]-4-(4-methyl-1-piperazinyl)- [ACD/Index Name]
4-(4-methylpiperazin-1-yl)-N-{5-[2-(thiophen-2-yl)acetyl]-1H,5H-pyrrolo[3,4-c]pyrazol-3-yl}benzamide
4-(4-methylpiperazin-1-yl)-N-{5-[2-(thiophen-2-yl)acetyl]-1H-pyrrolo[3,4-c]pyrazol-3-yl}benzamide
626

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 656.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 350.8±31.5 °C
Index of Refraction: 1.734
Molar Refractivity: 126.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 2.05
ACD/KOC (pH 5.5): 17.83
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 71.24
ACD/KOC (pH 7.4): 621.09
Polar Surface Area: 115 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 62.1±7.0 dyne/cm
Molar Volume: 314.7±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  707.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.81E-017  (Modified Grain method)
    Subcooled liquid VP: 1.06E-013 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):  44.32
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  485.37 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.069E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -21.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3883
   Biowin2 (Non-Linear Model)     :   0.0106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5693  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7615  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5677
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4218
 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):  1.41E-011 Pa (1.06E-013 mm Hg)
  Log Koa (Koawin est  ): 23.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E+005 
       Octanol/air (Koa) model:  3.03E+010 
   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 = 274.3480 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.071 Min
   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    :  1.367E+004
      Log Koc:  4.136 

 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 = 0.685 (BCF = 4.838)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.92E+019  hours   (4.133E+018 days)
    Half-Life from Model Lake : 1.082E+021  hours   (4.509E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       1.36e-009       0.936        1000       
   Water     29              4.32e+003    1000       
   Soil      70.9            8.64e+003    1000       
   Sediment  0.0949          3.89e+004    0          
     Persistence Time: 2.54e+003 hr




                    

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