ChemSpider 2D Image | 2-[4-(3-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-4-nitrophenyl)-1-piperazinyl]ethanol | C22H30N4O5

2-[4-(3-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-4-nitrophenyl)-1-piperazinyl]ethanol

  • Molecular FormulaC22H30N4O5
  • Average mass430.497 Da
  • Monoisotopic mass430.221619 Da
  • ChemSpider ID2392866

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

1-Piperazineethanol, 4-[3-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-4-nitrophenyl]- [ACD/Index Name]
2-[4-(3-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-4-nitrophenyl)-1-piperazinyl]ethanol [ACD/IUPAC Name]
2-[4-(3-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-4-nitrophenyl)-1-piperazinyl]ethanol [German] [ACD/IUPAC Name]
2-[4-(3-{[2-(3,4-Diméthoxyphényl)éthyl]amino}-4-nitrophényl)-1-pipérazinyl]éthanol [French] [ACD/IUPAC Name]
2-(4-{3-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-4-nitro-phenyl}-piperazin-1-yl)-ethanol
2-(4-{3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-nitrophenyl}-1-piperazinyl)ethanol
2-[4-(3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-nitrophenyl)piperazin-1-yl]ethanol
2-[4-(3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-nitrophenyl)piperazinyl]ethan- 1-ol
2-[4-(3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-nitrophenyl)piperazinyl]ethan-1-ol
2-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-900/14781022 [DBID]
BAS 02252871 [DBID]
BIM-0004507.P001 [DBID]
CBMicro_004687 [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: 651.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.8±3.0 kJ/mol
    Flash Point: 347.6±31.5 °C
    Index of Refraction: 1.611
    Molar Refractivity: 119.5±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.65
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 20.71
    ACD/KOC (pH 5.5): 124.51
    ACD/LogD (pH 7.4): 3.72
    ACD/BCF (pH 7.4): 375.33
    ACD/KOC (pH 7.4): 2256.06
    Polar Surface Area: 103 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 344.4±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.61E-015  (Modified Grain method)
    Subcooled liquid VP: 1.56E-012 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):  109.6
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.749 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.416E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -17.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0705
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4025  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6490  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3104
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5723
 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):  2.08E-010 Pa (1.56E-012 mm Hg)
  Log Koa (Koawin est  ): 20.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E+004 
       Octanol/air (Koa) model:  8.85E+007 
   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 = 337.0731 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.847 Min
   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    :  4635
      Log Koc:  3.666 

 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 = 0.692 (BCF = 4.915)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.009E+016  hours   (1.671E+015 days)
    Half-Life from Model Lake : 4.374E+017  hours   (1.822E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       7.27e-008       0.762        1000       
   Water     10.1            4.32e+003    1000       
   Soil      89.8            8.64e+003    1000       
   Sediment  0.124           3.89e+004    0          
     Persistence Time: 5.28e+003 hr

    Click to predict properties on the Chemicalize site


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