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ChemSpider 2D Image | 6-Nitro-2-{2-[4-(4-nitrophenyl)-1-piperazinyl]ethyl}-2H-1,4-benzoxazin-3(4H)-one | C20H21N5O6

6-Nitro-2-{2-[4-(4-nitrophenyl)-1-piperazinyl]ethyl}-2H-1,4-benzoxazin-3(4H)-one

  • Molecular FormulaC20H21N5O6
  • Average mass427.411 Da
  • Monoisotopic mass427.149170 Da
  • ChemSpider ID3049634

More details:

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

2H-1,4-Benzoxazin-3(4H)-one, 6-nitro-2-[2-[4-(4-nitrophenyl)-1-piperazinyl]ethyl]- [ACD/Index Name]
6-Nitro-2-{2-[4-(4-nitrophenyl)-1-piperazinyl]ethyl}-2H-1,4-benzoxazin-3(4H)-on [German] [ACD/IUPAC Name]
6-Nitro-2-{2-[4-(4-nitrophenyl)-1-piperazinyl]ethyl}-2H-1,4-benzoxazin-3(4H)-one [ACD/IUPAC Name]
6-Nitro-2-{2-[4-(4-nitrophényl)-1-pipérazinyl]éthyl}-2H-1,4-benzoxazin-3(4H)-one [French] [ACD/IUPAC Name]
6-nitro-2-{2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
6-nitro-2-{2-[4-(4-nitrophenyl)piperazino]ethyl}-2H-1,4-benzoxazin-3(4H)-one
866133-15-5 [RN]
MFCD04126015 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 676.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.3±3.0 kJ/mol
    Flash Point: 362.7±31.5 °C
    Index of Refraction: 1.624
    Molar Refractivity: 109.4±0.3 cm3
    #H bond acceptors: 11
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 13.85
    ACD/KOC (pH 5.5): 127.78
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 98.60
    ACD/KOC (pH 7.4): 909.30
    Polar Surface Area: 136 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 58.2±3.0 dyne/cm
    Molar Volume: 309.9±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-014  (Modified Grain method)
    Subcooled liquid VP: 1.04E-011 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):  2.644
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.95E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.935E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -18.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1345
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2935  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7209  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5347
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1883
 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):  1.39E-009 Pa (1.04E-011 mm Hg)
  Log Koa (Koawin est  ): 21.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+003 
       Octanol/air (Koa) model:  6.43E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.5397 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.831 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.699E+004
      Log Koc:  4.431 

 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 = 1.557 (BCF = 36.04)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  7.95E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.523E+017  hours   (6.344E+015 days)
    Half-Life from Model Lake : 1.661E+018  hours   (6.921E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       2.87e-009       1.66         1000       
   Water     7.33            4.32e+003    1000       
   Soil      92.5            8.64e+003    1000       
   Sediment  0.173           3.89e+004    0          
     Persistence Time: 6.27e+003 hr

    Click to predict properties on the Chemicalize site


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