ChemSpider 2D Image | (4-Isopropylphenyl)(4-{4-nitro-3-[(3-pyridinylmethyl)amino]phenyl}-1-piperazinyl)methanone | C26H29N5O3

(4-Isopropylphenyl)(4-{4-nitro-3-[(3-pyridinylmethyl)amino]phenyl}-1-piperazinyl)methanone

  • Molecular FormulaC26H29N5O3
  • Average mass459.540 Da
  • Monoisotopic mass459.227051 Da
  • ChemSpider ID2216730

More details:

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

(4-Isopropylphenyl)(4-{4-nitro-3-[(3-pyridinylmethyl)amino]phenyl}-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
(4-Isopropylphenyl)(4-{4-nitro-3-[(3-pyridinylmethyl)amino]phenyl}-1-piperazinyl)methanone [ACD/IUPAC Name]
(4-Isopropylphényl)(4-{4-nitro-3-[(3-pyridinylméthyl)amino]phényl}-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
(4-Isopropylphenyl)(4-{4-nitro-3-[(pyridin-3-ylmethyl)amino]phenyl}piperazin-1-yl)methanone
Methanone, [4-(1-methylethyl)phenyl][4-[4-nitro-3-[(3-pyridinylmethyl)amino]phenyl]-1-piperazinyl]- [ACD/Index Name]
(4-{4-nitro-3-[(pyridin-3-ylmethyl)amino]phenyl}piperazin-1-yl)[4-(propan-2-yl)phenyl]methanone
(4-Isopropyl-phenyl)-(4-{4-nitro-3-[(pyridin-3-ylmethyl)-amino]-phenyl}-piperazin-1-yl)-methanone
[4-[4-nitro-3-(pyridin-3-ylmethylamino)phenyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
2-NITRO-5-{4-[4-(PROPAN-2-YL)BENZOYL]PIPERAZIN-1-YL}-N-[(PYRIDIN-3-YL)METHYL]ANILINE
5-[4-(4-isopropylbenzoyl)-1-piperazinyl]-2-nitro-N-(3-pyridinylmethyl)aniline
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 696.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.1±3.0 kJ/mol
    Flash Point: 375.3±31.5 °C
    Index of Refraction: 1.646
    Molar Refractivity: 132.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 872.29
    ACD/KOC (pH 5.5): 4163.33
    ACD/LogD (pH 7.4): 4.30
    ACD/BCF (pH 7.4): 1082.98
    ACD/KOC (pH 7.4): 5168.91
    Polar Surface Area: 94 Å2
    Polarizability: 52.6±0.5 10-24cm3
    Surface Tension: 59.9±3.0 dyne/cm
    Molar Volume: 365.1±3.0 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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.52E-014  (Modified Grain method)
    Subcooled liquid VP: 3.63E-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):  7.446
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.66822 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.919E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -17.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1050
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2811  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7981  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8873
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4351
 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):  4.84E-009 Pa (3.63E-011 mm Hg)
  Log Koa (Koawin est  ): 21.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  620 
       Octanol/air (Koa) model:  8.47E+008 
   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 = 256.7491 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.995 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    :  1.33E+006
      Log Koc:  6.124 

 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 = 2.493 (BCF = 310.9)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  1E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.255E+016  hours   (5.23E+014 days)
    Half-Life from Model Lake : 1.369E+017  hours   (5.705E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       7.43e-009       1            1000       
   Water     3.91            4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  2.48            3.89e+004    0          
     Persistence Time: 8.24e+003 hr

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