Found 3134 results

Search term: MF = 'C_{15}H_{20}N_{4}O_{4}'
ChemSpider 2D Image | 2-[2-(4-Methyl-1-piperazinyl)ethyl]-7-nitro-2H-1,4-benzoxazin-3(4H)-one | C15H20N4O4

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

  • Molecular FormulaC15H20N4O4
  • Average mass320.344 Da
  • Monoisotopic mass320.148468 Da
  • ChemSpider ID2551828

More details:

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

2-[2-(4-Methyl-1-piperazinyl)ethyl]-7-nitro-2H-1,4-benzoxazin-3(4H)-on [German] [ACD/IUPAC Name]
2-[2-(4-Methyl-1-piperazinyl)ethyl]-7-nitro-2H-1,4-benzoxazin-3(4H)-one [ACD/IUPAC Name]
2-[2-(4-Méthyl-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-methyl-1-piperazinyl)ethyl]-7-nitro- [ACD/Index Name]
2-[2-(4-methylpiperazin-1-yl)ethyl]-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one
2-[2-(4-methylpiperazino)ethyl]-7-nitro-2H-1,4-benzoxazin-3(4H)-one
2-[2-(4-methylpiperazino)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one
866133-88-2 [RN]
MFCD03848685 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 517.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 266.9±30.1 °C
    Index of Refraction: 1.568
    Molar Refractivity: 83.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.98
    ACD/LogD (pH 5.5): -1.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.56
    ACD/BCF (pH 7.4): 1.18
    ACD/KOC (pH 7.4): 28.29
    Polar Surface Area: 91 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 253.8±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-010  (Modified Grain method)
    Subcooled liquid VP: 2.15E-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):  551.5
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70403 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.59E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.574E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -16.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2215
   Biowin2 (Non-Linear Model)     :   0.0278
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6997  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9837  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0611
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6720
 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):  2.87E-006 Pa (2.15E-008 mm Hg)
  Log Koa (Koawin est  ): 17.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05 
       Octanol/air (Koa) model:  6.67E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.4245 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  753.9
      Log Koc:  2.877 

 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: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  8.59E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.22E+015  hours   (5.083E+013 days)
    Half-Life from Model Lake : 1.331E+016  hours   (5.545E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       4.12e-010       1.26         1000       
   Water     47.4            4.32e+003    1000       
   Soil      52.5            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 1.69e+003 hr

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