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Search term: MF = 'C_{17}H_{24}N_{4}O_{4}'
ChemSpider 2D Image | [2-(3,5-Dimethyl-1-piperazinyl)-5-nitrophenyl](4-morpholinyl)methanone | C17H24N4O4

[2-(3,5-Dimethyl-1-piperazinyl)-5-nitrophenyl](4-morpholinyl)methanone

  • Molecular FormulaC17H24N4O4
  • Average mass348.397 Da
  • Monoisotopic mass348.179749 Da
  • ChemSpider ID2204745

More details:

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

[2-(3,5-Dimethyl-1-piperazinyl)-5-nitrophenyl](4-morpholinyl)methanon [German] [ACD/IUPAC Name]
[2-(3,5-Dimethyl-1-piperazinyl)-5-nitrophenyl](4-morpholinyl)methanone [ACD/IUPAC Name]
[2-(3,5-Diméthyl-1-pipérazinyl)-5-nitrophényl](4-morpholinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [2-(3,5-dimethyl-1-piperazinyl)-5-nitrophenyl]-4-morpholinyl- [ACD/Index Name]
[2-(3,5-dimethylpiperazin-1-yl)-5-nitrophenyl](morpholin-4-yl)methanone
[2-(3,5-dimethylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone
[2-(3,5-Dimethyl-piperazin-1-yl)-5-nitro-phenyl]-morpholin-4-yl-methanone
4-[2-(3,5-dimethyl-1-piperazinyl)-5-nitrobenzoyl]morpholine
524033-37-2 [RN]

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

MLS000578263 [DBID]
SMR000197672 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 566.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 296.4±30.1 °C
    Index of Refraction: 1.563
    Molar Refractivity: 92.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.40
    ACD/LogD (pH 5.5): -1.78
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.97
    Polar Surface Area: 91 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 285.7±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-010  (Modified Grain method)
    Subcooled liquid VP: 4.02E-008 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):  261
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23121 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.781E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -16.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0880
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9664  (months      )
   Biowin4 (Primary Survey Model) :   3.1877  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2667
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1873
 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):  5.36E-006 Pa (4.02E-008 mm Hg)
  Log Koa (Koawin est  ): 17.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.56 
       Octanol/air (Koa) model:  8.3E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.6044 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  229.3
      Log Koc:  2.360 

 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 = 0.197 (BCF = 1.574)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.021E+015  hours   (4.256E+013 days)
    Half-Life from Model Lake : 1.114E+016  hours   (4.643E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       3.43e-010       1.27         1000       
   Water     40.9            1.44e+003    1000       
   Soil      59              2.88e+003    1000       
   Sediment  0.0913          1.3e+004     0          
     Persistence Time: 1.34e+003 hr

    Click to predict properties on the Chemicalize site


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