ChemSpider 2D Image | 2-[4-(5-Amino-4-methyl-2-nitrophenyl)-1-piperazinyl]ethanol | C13H20N4O3

2-[4-(5-Amino-4-methyl-2-nitrophenyl)-1-piperazinyl]ethanol

  • Molecular FormulaC13H20N4O3
  • Average mass280.323 Da
  • Monoisotopic mass280.153534 Da
  • ChemSpider ID2190907

More details:

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

1-Piperazineethanol, 4-(5-amino-4-methyl-2-nitrophenyl)- [ACD/Index Name]
2-[4-(5-Amino-4-methyl-2-nitrophenyl)-1-piperazinyl]ethanol [ACD/IUPAC Name]
2-[4-(5-Amino-4-methyl-2-nitrophenyl)-1-piperazinyl]ethanol [German] [ACD/IUPAC Name]
2-[4-(5-Amino-4-méthyl-2-nitrophényl)-1-pipérazinyl]éthanol [French] [ACD/IUPAC Name]
2-[4-(5-Amino-4-methyl-2-nitro-phenyl)-piperazin-1-yl]-ethanol
2-[4-(3-amino-4-methyl-6-nitrophenyl)piperazinyl]ethan-1-ol
2-[4-(5-AMINO-4-METHYL-2-NITROPHENYL)PIPERAZIN-1-YL]ETHAN-1-OL
2-[4-(5-amino-4-methyl-2-nitrophenyl)piperazin-1-yl]ethanol
433249-42-4 [RN]

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

A3047/0128670 [DBID]
BAS 03718498 [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: 84.0±3.0 kJ/mol
    Flash Point: 270.7±30.1 °C
    Index of Refraction: 1.618
    Molar Refractivity: 76.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.37
    ACD/LogD (pH 5.5): -0.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.03
    ACD/LogD (pH 7.4): 1.25
    ACD/BCF (pH 7.4): 4.88
    ACD/KOC (pH 7.4): 99.86
    Polar Surface Area: 99 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 60.0±3.0 dyne/cm
    Molar Volume: 218.2±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) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-010  (Modified Grain method)
    Subcooled liquid VP: 8.54E-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):  3.322e+004
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75402 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.921E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -14.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1218
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8507  (months      )
   Biowin4 (Primary Survey Model) :   2.7115  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2400
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6634
 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):  1.14E-006 Pa (8.54E-009 mm Hg)
  Log Koa (Koawin est  ): 15.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63 
       Octanol/air (Koa) model:  955 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 323.7170 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.790 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  137.6
      Log Koc:  2.139 

 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: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.414E+013  hours   (1.006E+012 days)
    Half-Life from Model Lake : 2.634E+014  hours   (1.097E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       5.83e-008       0.793        1000       
   Water     45.2            1.44e+003    1000       
   Soil      54.7            2.88e+003    1000       
   Sediment  0.0936          1.3e+004     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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