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ChemSpider 2D Image | (2-Methylphenyl){4-[3-(4-morpholinyl)-4-nitrophenyl]-1-piperazinyl}methanone | C22H26N4O4

(2-Methylphenyl){4-[3-(4-morpholinyl)-4-nitrophenyl]-1-piperazinyl}methanone

  • Molecular FormulaC22H26N4O4
  • Average mass410.466 Da
  • Monoisotopic mass410.195404 Da
  • ChemSpider ID2187630

More details:

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

(2-Methylphenyl){4-[3-(4-morpholinyl)-4-nitrophenyl]-1-piperazinyl}methanon [German] [ACD/IUPAC Name]
(2-Methylphenyl){4-[3-(4-morpholinyl)-4-nitrophenyl]-1-piperazinyl}methanone [ACD/IUPAC Name]
(2-Méthylphényl){4-[3-(4-morpholinyl)-4-nitrophényl]-1-pipérazinyl}méthanone [French] [ACD/IUPAC Name]
Methanone, (2-methylphenyl)[4-[3-(4-morpholinyl)-4-nitrophenyl]-1-piperazinyl]- [ACD/Index Name]
(2-methylphenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone
(2-methylphenyl){4-[3-(morpholin-4-yl)-4-nitrophenyl]piperazin-1-yl}methanone
[4-(3-Morpholin-4-yl-4-nitro-phenyl)-piperazin-1-yl]-o-tolyl-methanone
2-methylphenyl 4-(3-morpholin-4-yl-4-nitrophenyl)piperazinyl ketone
4-{5-[4-(2-methylbenzoyl)-1-piperazinyl]-2-nitrophenyl}morpholine
4-{5-[4-(2-METHYLBENZOYL)PIPERAZIN-1-YL]-2-NITROPHENYL}MORPHOLINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2963/0124781 [DBID]
MLS000575030 [DBID]
SMR000196264 [DBID]
ZINC04575227 [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: 655.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.5±3.0 kJ/mol
    Flash Point: 350.3±31.5 °C
    Index of Refraction: 1.620
    Molar Refractivity: 112.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.99
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 133.89
    ACD/KOC (pH 5.5): 1158.39
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 133.99
    ACD/KOC (pH 7.4): 1159.22
    Polar Surface Area: 82 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 321.2±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.03E-012  (Modified Grain method)
    Subcooled liquid VP: 1.02E-009 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):  6.453
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.798 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.54E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.210E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -14.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2460
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4752  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6983  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4814
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.3527
 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):  1.36E-007 Pa (1.02E-009 mm Hg)
  Log Koa (Koawin est  ): 17.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.1 
       Octanol/air (Koa) model:  3.17E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 320.7434 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.010 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5460
      Log Koc:  3.737 

 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 = 1.303 (BCF = 20.08)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  7.54E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.573E+013  hours   (6.555E+011 days)
    Half-Life from Model Lake : 1.716E+014  hours   (7.151E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       2.78e-007       0.8          1000       
   Water     10.8            4.32e+003    1000       
   Soil      89.1            8.64e+003    1000       
   Sediment  0.119           3.89e+004    0          
     Persistence Time: 5.09e+003 hr

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