ChemSpider 2D Image | 2-(4-{2-[3,5-Di(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}-1-piperazinyl)-N-(2-methoxyethyl)acetamide | C22H29N5O3S2

2-(4-{2-[3,5-Di(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}-1-piperazinyl)-N-(2-methoxyethyl)acetamide

  • Molecular FormulaC22H29N5O3S2
  • Average mass475.627 Da
  • Monoisotopic mass475.171173 Da
  • ChemSpider ID11061018

More details:

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

1-Piperazineacetamide, 4-[2-(4,5-dihydro-3,5-di-2-thienyl-1H-pyrazol-1-yl)-2-oxoethyl]-N-(2-methoxyethyl)- [ACD/Index Name]
2-(4-{2-[3,5-Di(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}-1-piperazinyl)-N-(2-methoxyethyl)acetamid [German] [ACD/IUPAC Name]
2-(4-{2-[3,5-Di(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}-1-piperazinyl)-N-(2-methoxyethyl)acetamide [ACD/IUPAC Name]
2-(4-{2-[3,5-Di(2-thiényl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoéthyl}-1-pipérazinyl)-N-(2-méthoxyéthyl)acétamide [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.683
Molar Refractivity: 130.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 0.60
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 3.50
ACD/KOC (pH 5.5): 74.32
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.67
ACD/KOC (pH 7.4): 120.19
Polar Surface Area: 134 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 58.2±7.0 dyne/cm
Molar Volume: 343.4±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-015  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  96.71
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4955e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.319E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -17.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0266
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5756  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7812  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4082
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2539
 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):  1.71E-010 Pa (1.28E-012 mm Hg)
  Log Koa (Koawin est  ): 19.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E+004 
       Octanol/air (Koa) model:  2.74E+006 
   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 = 280.2769 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.477 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    :  1.139E+005
      Log Koc:  5.057 

 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 = 0.224 (BCF = 1.676)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.669E+016  hours   (1.529E+015 days)
    Half-Life from Model Lake : 4.003E+017  hours   (1.668E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       3.9e-007        0.916        1000       
   Water     44              4.32e+003    1000       
   Soil      55.9            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 1.8e+003 hr

Click to predict properties on the Chemicalize site


Advertisement