ChemSpider 2D Image | 2-[2-(4-Ethyl-1-piperazinyl)ethyl]-7-nitro-2H-1,4-benzoxazin-3(4H)-one | C16H22N4O4

2-[2-(4-Ethyl-1-piperazinyl)ethyl]-7-nitro-2H-1,4-benzoxazin-3(4H)-one

  • Molecular FormulaC16H22N4O4
  • Average mass334.370 Da
  • Monoisotopic mass334.164093 Da
  • ChemSpider ID2046808

More details:






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

2-[2-(4-Ethyl-1-piperazinyl)ethyl]-7-nitro-2H-1,4-benzoxazin-3(4H)-on [German] [ACD/IUPAC Name]
2-[2-(4-Ethyl-1-piperazinyl)ethyl]-7-nitro-2H-1,4-benzoxazin-3(4H)-one [ACD/IUPAC Name]
2-[2-(4-Éthyl-1-pipérazinyl)éthyl]-7-nitro-2H-1,4-benzoxazin-3(4H)-one [French] [ACD/IUPAC Name]
2H-1,4-Benzoxazin-3(4H)-one, 2-[2-(4-ethyl-1-piperazinyl)ethyl]-7-nitro- [ACD/Index Name]
2-[2-(4-ethylpiperazin-1-yl)ethyl]-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one
2-[2-(4-ethylpiperazino)ethyl]-7-nitro-2H-1,4-benzoxazin-3(4H)-one
860611-72-9 [RN]
MFCD04124166 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 525.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 271.9±30.1 °C
    Index of Refraction: 1.559
    Molar Refractivity: 87.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.51
    ACD/LogD (pH 5.5): -0.73
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.97
    ACD/BCF (pH 7.4): 2.31
    ACD/KOC (pH 7.4): 42.66
    Polar Surface Area: 91 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 271.4±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) =  1.47
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  515.83  (Adapted Stein & Brown method)
        Melting Pt (deg C):  219.99  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.99E-011  (Modified Grain method)
        Subcooled liquid VP: 1.09E-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):  173.2
           log Kow used: 1.47 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  21340 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.14E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.284E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.47  (KowWin est)
      Log Kaw used:  -16.332  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.802
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2149
       Biowin2 (Non-Linear Model)     :   0.0229
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6687  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.9635  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0534
       Biowin6 (MITI Non-Linear Model):   0.0015
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.6460
     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):  1.45E-006 Pa (1.09E-008 mm Hg)
      Log Koa (Koawin est  ): 17.802
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.06 
           Octanol/air (Koa) model:  1.56E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.987 
           Mackay model           :  0.994 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 211.0132 E-12 cm3/molecule-sec
          Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.608 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1457
          Log Koc:  3.163 
    
     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 = 0.434 (BCF = 2.714)
           log Kow used: 1.47 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.14E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.391E+014  hours   (3.913E+013 days)
        Half-Life from Model Lake : 1.025E+016  hours   (4.269E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.96  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.87  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       9.1e-010        1.22         1000       
       Water     38.1            4.32e+003    1000       
       Soil      61.8            8.64e+003    1000       
       Sediment  0.0979          3.89e+004    0          
         Persistence Time: 2.03e+003 hr
    
    
    
    
                        

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