ChemSpider 2D Image | 2-(4-{4-Nitro-3-[(2-phenoxyethyl)amino]phenyl}-1-piperazinyl)ethanol | C20H26N4O4

2-(4-{4-Nitro-3-[(2-phenoxyethyl)amino]phenyl}-1-piperazinyl)ethanol

  • Molecular FormulaC20H26N4O4
  • Average mass386.445 Da
  • Monoisotopic mass386.195404 Da
  • ChemSpider ID2361524

More details:

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

1-Piperazineethanol, 4-[4-nitro-3-[(2-phenoxyethyl)amino]phenyl]- [ACD/Index Name]
2-(4-{4-Nitro-3-[(2-phenoxyethyl)amino]phenyl}-1-piperazinyl)ethanol [ACD/IUPAC Name]
2-(4-{4-Nitro-3-[(2-phenoxyethyl)amino]phenyl}-1-piperazinyl)ethanol [German] [ACD/IUPAC Name]
2-(4-{4-Nitro-3-[(2-phénoxyéthyl)amino]phényl}-1-pipérazinyl)éthanol [French] [ACD/IUPAC Name]
2-(4-{4-nitro-3-[(2-phenoxyethyl)amino]phenyl}piperazin-1-yl)ethanol
2-{4-[4-Nitro-3-(2-phenoxy-ethylamino)-phenyl]-piperazin-1-yl}-ethanol
2-(4-{4-NITRO-3-[(2-PHENOXYETHYL)AMINO]PHENYL}PIPERAZIN-1-YL)ETHAN-1-OL
2-(4-{4-nitro-3-[(2-phenoxyethyl)amino]phenyl}piperazinyl)ethan-1-ol
2-[4-[4-nitro-3-(2-phenoxyethylamino)phenyl]piperazin-1-yl]ethanol
296798-73-7 [RN]

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

A0437/0020260 [DBID]
BAS 00434798 [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: 617.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.2±3.0 kJ/mol
    Flash Point: 327.0±31.5 °C
    Index of Refraction: 1.628
    Molar Refractivity: 107.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.54
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 18.85
    ACD/KOC (pH 5.5): 116.68
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 339.24
    ACD/KOC (pH 7.4): 2099.85
    Polar Surface Area: 94 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 304.0±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-013  (Modified Grain method)
    Subcooled liquid VP: 1.94E-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):  256.2
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  279.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.580E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -16.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0330
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6549  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7089  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2538
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4161
 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):  2.59E-009 Pa (1.94E-011 mm Hg)
  Log Koa (Koawin est  ): 19.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E+003 
       Octanol/air (Koa) model:  4.49E+006 
   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 = 360.9905 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.333 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    :  3759
      Log Koc:  3.575 

 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 = 0.606 (BCF = 4.034)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.481E+015  hours   (1.034E+014 days)
    Half-Life from Model Lake : 2.706E+016  hours   (1.128E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       8.95e-008       0.711        1000       
   Water     11.6            4.32e+003    1000       
   Soil      88.3            8.64e+003    1000       
   Sediment  0.114           3.89e+004    0          
     Persistence Time: 4.86e+003 hr

    Click to predict properties on the Chemicalize site


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