ChemSpider 2D Image | 2-{4-[5-(4-Morpholinyl)-2-nitrophenyl]-1-piperazinyl}ethanol | C16H24N4O4

2-{4-[5-(4-Morpholinyl)-2-nitrophenyl]-1-piperazinyl}ethanol

  • Molecular FormulaC16H24N4O4
  • Average mass336.386 Da
  • Monoisotopic mass336.179749 Da
  • ChemSpider ID2135350

More details:

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

1-Piperazineethanol, 4-[5-(4-morpholinyl)-2-nitrophenyl]- [ACD/Index Name]
2-{4-[5-(4-Morpholinyl)-2-nitrophenyl]-1-piperazinyl}ethanol [ACD/IUPAC Name]
2-{4-[5-(4-Morpholinyl)-2-nitrophenyl]-1-piperazinyl}ethanol [German] [ACD/IUPAC Name]
2-{4-[5-(4-Morpholinyl)-2-nitrophényl]-1-pipérazinyl}éthanol [French] [ACD/IUPAC Name]
2-[4-(5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]ethanol
2-[4-(5-Morpholin-4-yl-2-nitro-phenyl)-piperazin-1-yl]-ethanol
2-[4-(5-morpholin-4-yl-2-nitrophenyl)piperazinyl]ethan-1-ol
2-{4-[5-(MORPHOLIN-4-YL)-2-NITROPHENYL]PIPERAZIN-1-YL}ETHAN-1-OL
2-{4-[5-(morpholin-4-yl)-2-nitrophenyl]piperazin-1-yl}ethanol
327050-76-0 [RN]

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

A1533/0066658 [DBID]
BIM-0027402.P001 [DBID]
CBMicro_027387 [DBID]
EU-0069424 [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: 568.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.7±3.0 kJ/mol
    Flash Point: 297.4±30.1 °C
    Index of Refraction: 1.594
    Molar Refractivity: 89.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): 0.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.33
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 8.07
    ACD/KOC (pH 7.4): 143.46
    Polar Surface Area: 85 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 55.2±3.0 dyne/cm
    Molar Volume: 263.0±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) =  0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-011  (Modified Grain method)
    Subcooled liquid VP: 1.14E-009 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):  1.441e+004
       log Kow used: 0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7113e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.915E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.39  (KowWin est)
  Log Kaw used:  -15.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5221
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6731  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5097  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2868
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9215
 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):  1.52E-007 Pa (1.14E-009 mm Hg)
  Log Koa (Koawin est  ): 15.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.7 
       Octanol/air (Koa) model:  1.3E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 398.4000 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.330 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.6
      Log Koc:  1.775 

 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: 0.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.503E+013  hours   (3.96E+012 days)
    Half-Life from Model Lake : 1.037E+015  hours   (4.32E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.02e-007       0.644        1000       
   Water     52.1            4.32e+003    1000       
   Soil      47.8            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.56e+003 hr

    Click to predict properties on the Chemicalize site


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