ChemSpider 2D Image | 4-(2-nitro-5-piperazin-1-ylphenyl)morpholine | C14H20N4O3

4-(2-nitro-5-piperazin-1-ylphenyl)morpholine

  • Molecular FormulaC14H20N4O3
  • Average mass292.334 Da
  • Monoisotopic mass292.153534 Da
  • ChemSpider ID2051859

More details:

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

332023-13-9 [RN]
4-(2-Nitro-5-(piperazin-1-yl)phenyl)morpholine
4-(2-nitro-5-piperazin-1-ylphenyl)morpholine
4-[2-Nitro-5-(1-piperazinyl)phenyl]morpholin [German] [ACD/IUPAC Name]
4-[2-Nitro-5-(1-piperazinyl)phenyl]morpholine [ACD/IUPAC Name]
4-[2-Nitro-5-(1-pipérazinyl)phényl]morpholine [French] [ACD/IUPAC Name]
Morpholine, 4-[2-nitro-5-(1-piperazinyl)phenyl]- [ACD/Index Name]
4-(2-Nitro-5-piperazin-1-yl-phenyl)-morpholine
4-(2-nitro-5-piperazinylphenyl)morpholine
4-[2-nitro-5-(piperazin-1-yl)phenyl]morpholine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00805348 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 523.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 270.7±30.1 °C
    Index of Refraction: 1.586
    Molar Refractivity: 78.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): -1.07
    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): 1.00
    ACD/KOC (pH 7.4): 15.01
    Polar Surface Area: 74 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 232.9±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.58E-008  (Modified Grain method)
    Subcooled liquid VP: 2.13E-006 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):  5851
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43157 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.668E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -11.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3007
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8897  (months      )
   Biowin4 (Primary Survey Model) :   2.7751  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2976
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8540
 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):  0.000284 Pa (2.13E-006 mm Hg)
  Log Koa (Koawin est  ): 12.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0106 
       Octanol/air (Koa) model:  0.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.276 
       Mackay model           :  0.458 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 380.5551 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.237 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.367 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  454.4
      Log Koc:  2.657 

 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 = 0.188 (BCF = 1.54)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.444E+009  hours   (3.935E+008 days)
    Half-Life from Model Lake :  1.03E+011  hours   (4.293E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  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       1.63e-006       0.675        1000       
   Water     41.2            1.44e+003    1000       
   Soil      58.7            2.88e+003    1000       
   Sediment  0.0914          1.3e+004     0          
     Persistence Time: 1.33e+003 hr

    Click to predict properties on the Chemicalize site


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