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Search term: MF = 'C_{27}H_{31}N_{5}O_{4}'
ChemSpider 2D Image | (4-Butoxyphenyl)(4-{4-nitro-3-[(3-pyridinylmethyl)amino]phenyl}-1-piperazinyl)methanone | C27H31N5O4

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

  • Molecular FormulaC27H31N5O4
  • Average mass489.566 Da
  • Monoisotopic mass489.237610 Da
  • ChemSpider ID12620179

More details:

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

(4-Butoxyphenyl)(4-{4-nitro-3-[(3-pyridinylmethyl)amino]phenyl}-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
(4-Butoxyphenyl)(4-{4-nitro-3-[(3-pyridinylmethyl)amino]phenyl}-1-piperazinyl)methanone [ACD/IUPAC Name]
(4-Butoxyphényl)(4-{4-nitro-3-[(3-pyridinylméthyl)amino]phényl}-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, (4-butoxyphenyl)[4-[4-nitro-3-[(3-pyridinylmethyl)amino]phenyl]-1-piperazinyl]- [ACD/Index Name]
(4-butoxyphenyl)(4-{4-nitro-3-[(pyridin-3-ylmethyl)amino]phenyl}piperazin-1-yl)methanone
(4-Butoxy-phenyl)-(4-{4-nitro-3-[(pyridin-3-ylmethyl)-amino]-phenyl}-piperazin-1-yl)-methanone
(4-butoxyphenyl)-[4-[4-nitro-3-(pyridin-3-ylmethylamino)phenyl]piperazin-1-yl]methanone
5-[4-(4-BUTOXYBENZOYL)PIPERAZIN-1-YL]-2-NITRO-N-(PYRIDIN-3-YLMETHYL)ANILINE
5-[4-(4-BUTOXYBENZOYL)PIPERAZIN-1-YL]-2-NITRO-N-[(PYRIDIN-3-YL)METHYL]ANILINE
847469-77-6 [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: 728.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 106.3±3.0 kJ/mol
    Flash Point: 394.3±32.9 °C
    Index of Refraction: 1.634
    Molar Refractivity: 139.0±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.09
    ACD/LogD (pH 5.5): 4.27
    ACD/BCF (pH 5.5): 983.71
    ACD/KOC (pH 5.5): 4537.83
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1220.95
    ACD/KOC (pH 7.4): 5632.19
    Polar Surface Area: 104 Å2
    Polarizability: 55.1±0.5 10-24cm3
    Surface Tension: 59.3±3.0 dyne/cm
    Molar Volume: 388.5±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.84E-015  (Modified Grain method)
    Subcooled liquid VP: 5.67E-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):  3.953
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19459 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.12E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.441E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -18.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0663
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5298  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1695  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6238
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3359
 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):  7.56E-010 Pa (5.67E-012 mm Hg)
  Log Koa (Koawin est  ): 22.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.97E+003 
       Octanol/air (Koa) model:  1.47E+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 = 266.8193 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.863 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    :  1.202E+006
      Log Koc:  6.080 

 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 = 2.568 (BCF = 370)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  7.12E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.819E+017  hours   (7.581E+015 days)
    Half-Life from Model Lake : 1.985E+018  hours   (8.27E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       3.65e-009       0.962        1000       
   Water     3.82            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  3.06            3.89e+004    0          
     Persistence Time: 8.32e+003 hr

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