ChemSpider 2D Image | [4-(Benzyloxy)phenyl][4-(4-nitrophenyl)-1-piperazinyl]methanone | C24H23N3O4

[4-(Benzyloxy)phenyl][4-(4-nitrophenyl)-1-piperazinyl]methanone

  • Molecular FormulaC24H23N3O4
  • Average mass417.457 Da
  • Monoisotopic mass417.168854 Da
  • ChemSpider ID2165028

More details:

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

[4-(Benzyloxy)phenyl][4-(4-nitrophenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
[4-(Benzyloxy)phenyl][4-(4-nitrophenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
[4-(Benzyloxy)phényl][4-(4-nitrophényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(4-nitrophenyl)-1-piperazinyl][4-(phenylmethoxy)phenyl]- [ACD/Index Name]
(4-Benzyloxy-phenyl)-[4-(4-nitro-phenyl)-piperazin-1-yl]-methanone
[4-(4-nitrophenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone
[4-(benzyloxy)phenyl][4-(4-nitrophenyl)piperazin-1-yl]methanone
1-[4-(benzyloxy)benzoyl]-4-(4-nitrophenyl)piperazine
403711-14-8 [RN]

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

BIM-0006071.P001 [DBID]
CBMicro_006038 [DBID]
ZINC04663387 [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: 643.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.9±3.0 kJ/mol
    Flash Point: 342.9±31.5 °C
    Index of Refraction: 1.639
    Molar Refractivity: 117.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.27
    ACD/LogD (pH 5.5): 4.53
    ACD/BCF (pH 5.5): 1641.31
    ACD/KOC (pH 5.5): 6966.71
    ACD/LogD (pH 7.4): 4.53
    ACD/BCF (pH 7.4): 1641.36
    ACD/KOC (pH 7.4): 6966.91
    Polar Surface Area: 79 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 56.8±3.0 dyne/cm
    Molar Volume: 326.3±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-012  (Modified Grain method)
    Subcooled liquid VP: 4.74E-010 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):  0.3368
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.041296 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.197E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -14.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5087
   Biowin2 (Non-Linear Model)     :   0.2866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7619  (months      )
   Biowin4 (Primary Survey Model) :   3.1365  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3503
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3525
 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):  6.32E-008 Pa (4.74E-010 mm Hg)
  Log Koa (Koawin est  ): 18.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.5 
       Octanol/air (Koa) model:  4.92E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.2501 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.362 Hrs
   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    :  7.985E+004
      Log Koc:  4.902 

 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 = 2.420 (BCF = 262.9)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.732E+012  hours   (3.638E+011 days)
    Half-Life from Model Lake : 9.526E+013  hours   (3.969E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       1.96e-006       2.72         1000       
   Water     8.43            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.85            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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