ChemSpider 2D Image | MFCD00225190 | C26H31N5O2

MFCD00225190

  • Molecular FormulaC26H31N5O2
  • Average mass445.557 Da
  • Monoisotopic mass445.247772 Da
  • ChemSpider ID856529

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Piperazineacetamide, N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
MFCD00225190
N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}acetamid [German] [ACD/IUPAC Name]
N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}acetamide [ACD/IUPAC Name]
N-(1,5-Diméthyl-3-oxo-2-phényl-2,3-dihydro-1H-pyrazol-4-yl)-2-{4-[(2E)-3-phényl-2-propén-1-yl]-1-pipérazinyl}acétamide [French] [ACD/IUPAC Name]
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}acetamide
N-(1,5-DI-ME-3-OXO-2-PH-PYRAZOL-4-YL)-2-(4-(3-PH-ALLYL)-PIPERAZIN-YL)-ACETAMIDE
N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-[4-(3-phenyl-allyl)-piperazin-1-yl]-acetamide
N-(DIMETHYL-3-OXO-2-PH-PYRAZOL-4-YL)-2-(4-(3-PH-ALLYL)-PIPERAZIN-1-YL)-ACETAMIDE

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

BAS 00280474 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.663
Molar Refractivity: 131.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.25
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 8.40
ACD/KOC (pH 7.4): 148.76
Polar Surface Area: 59 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 61.7±5.0 dyne/cm
Molar Volume: 353.6±5.0 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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-015  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  77.58
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.723E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -15.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5912
   Biowin2 (Non-Linear Model)     :   0.1862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6947  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8441  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3833
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1337
 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):  2.49E-010 Pa (1.87E-012 mm Hg)
  Log Koa (Koawin est  ): 17.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+004 
       Octanol/air (Koa) model:  8.39E+004 
   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 = 281.3474 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 288.9474 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   27.372 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.652 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.962500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   207.251 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   111.597 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  4.235E+005
      Log Koc:  5.627 

 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 = 0.482 (BCF = 3.037)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.983E+014  hours   (2.076E+013 days)
    Half-Life from Model Lake : 5.436E+015  hours   (2.265E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       1.59e-005       0.722        1000       
   Water     36.3            4.32e+003    1000       
   Soil      63.6            8.64e+003    1000       
   Sediment  0.0972          3.89e+004    0          
     Persistence Time: 2.12e+003 hr

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