ChemSpider 2D Image | [2-(4-Methyl-1-piperazinyl)-5-nitrophenyl](4-morpholinyl)methanone | C16H22N4O4

[2-(4-Methyl-1-piperazinyl)-5-nitrophenyl](4-morpholinyl)methanone

  • Molecular FormulaC16H22N4O4
  • Average mass334.370 Da
  • Monoisotopic mass334.164093 Da
  • ChemSpider ID2193674

More details:






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

[2-(4-Methyl-1-piperazinyl)-5-nitrophenyl](4-morpholinyl)methanon [German] [ACD/IUPAC Name]
[2-(4-Methyl-1-piperazinyl)-5-nitrophenyl](4-morpholinyl)methanone [ACD/IUPAC Name]
[2-(4-Méthyl-1-pipérazinyl)-5-nitrophényl](4-morpholinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [2-(4-methyl-1-piperazinyl)-5-nitrophenyl]-4-morpholinyl- [ACD/Index Name]
[2-(4-methylpiperazin-1-yl)-5-nitrophenyl](morpholin-4-yl)methanone
[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone
[2-(4-Methyl-piperazin-1-yl)-5-nitro-phenyl]-morpholin-4-yl-methanone
2-(4-methylpiperazinyl)-5-nitrophenyl morpholin-4-yl ketone
4-[2-(4-methyl-1-piperazinyl)-5-nitrobenzoyl]morpholine
4-[2-(4-METHYLPIPERAZIN-1-YL)-5-NITROBENZOYL]MORPHOLINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3145/0132943 [DBID]
MLS000575740 [DBID]
SMR000196776 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 551.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 287.2±30.1 °C
Index of Refraction: 1.592
Molar Refractivity: 88.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.11
ACD/LogD (pH 5.5): -1.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.07
ACD/LogD (pH 7.4): 0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.38
Polar Surface Area: 82 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 260.7±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) =  0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-009  (Modified Grain method)
    Subcooled liquid VP: 1.41E-007 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):  1081
       log Kow used: 0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77880 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.303E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.54  (KowWin est)
  Log Kaw used:  -16.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2644
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7182  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8766  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3289
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6788
 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):  1.88E-005 Pa (1.41E-007 mm Hg)
  Log Koa (Koawin est  ): 16.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.16 
       Octanol/air (Koa) model:  1.57E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.852 
       Mackay model           :  0.927 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.5194 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.703 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.4
      Log Koc:  2.027 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.05E+014  hours   (3.354E+013 days)
    Half-Life from Model Lake : 8.782E+015  hours   (3.659E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.07e-010       1.41         1000       
   Water     51.4            4.32e+003    1000       
   Soil      48.5            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.57e+003 hr




                    

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