Found 1 result

Search term: YGSUOHUMZVKOPP (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (4-Butoxyphenyl){4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl}methanone | C26H31N5O4

(4-Butoxyphenyl){4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl}methanone

  • Molecular FormulaC26H31N5O4
  • Average mass477.555 Da
  • Monoisotopic mass477.237610 Da
  • ChemSpider ID4363281

More details:

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

(4-Butoxyphenyl){4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl}methanon [German] [ACD/IUPAC Name]
(4-Butoxyphenyl){4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl}methanone [ACD/IUPAC Name]
(4-Butoxyphényl){4-[3-(3,5-diméthyl-1H-pyrazol-1-yl)-4-nitrophényl]-1-pipérazinyl}méthanone [French] [ACD/IUPAC Name]
Methanone, (4-butoxyphenyl)[4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl]- [ACD/Index Name]
(4-butoxyphenyl)-[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]methanone
(4-butoxyphenyl){4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl}methanone
(4-Butoxy-phenyl)-{4-[3-(3,5-dimethyl-pyrazol-1-yl)-4-nitro-phenyl]-piperazin-1-yl}-methanone
956438-93-0 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 685.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.5±3.0 kJ/mol
    Flash Point: 368.3±31.5 °C
    Index of Refraction: 1.625
    Molar Refractivity: 134.4±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.57
    ACD/LogD (pH 5.5): 4.81
    ACD/BCF (pH 5.5): 2669.69
    ACD/KOC (pH 5.5): 9868.29
    ACD/LogD (pH 7.4): 4.81
    ACD/BCF (pH 7.4): 2669.98
    ACD/KOC (pH 7.4): 9869.37
    Polar Surface Area: 96 Å2
    Polarizability: 53.3±0.5 10-24cm3
    Surface Tension: 49.6±7.0 dyne/cm
    Molar Volume: 380.2±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-014  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  0.03625
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019448 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.831E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -18.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5697
   Biowin2 (Non-Linear Model)     :   0.3620
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7557  (months      )
   Biowin4 (Primary Survey Model) :   3.1769  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2830
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1491
 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):  1.6E-009 Pa (1.2E-011 mm Hg)
  Log Koa (Koawin est  ): 23.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E+003 
       Octanol/air (Koa) model:  2.75E+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 = 258.4052 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.802 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    :  7.558E+004
      Log Koc:  4.878 

 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 = 2.951 (BCF = 892.9)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.066E+017  hours   (4.443E+015 days)
    Half-Life from Model Lake : 1.163E+018  hours   (4.847E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       7.18e-009       0.993        1000       
   Water     7.05            1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  12.1            1.3e+004     0          
     Persistence Time: 3.25e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement