ChemSpider 2D Image | CHEMBRDG-BB 5750692 | C13H20N4O3

CHEMBRDG-BB 5750692

  • Molecular FormulaC13H20N4O3
  • Average mass280.323 Da
  • Monoisotopic mass280.153534 Da
  • ChemSpider ID2141740

More details:

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

2-((5-(3-Methylpiperazin-1-yl)-2-nitrophenyl)amino)ethanol
2-[5-(3-Methyl-piperazin-1-yl)-2-nitro-phenylamino]-ethanol
2-{[5-(3-Methyl-1-piperazinyl)-2-nitrophenyl]amino}ethanol [ACD/IUPAC Name]
2-{[5-(3-Methyl-1-piperazinyl)-2-nitrophenyl]amino}ethanol [German] [ACD/IUPAC Name]
2-{[5-(3-Méthyl-1-pipérazinyl)-2-nitrophényl]amino}éthanol [French] [ACD/IUPAC Name]
2-{[5-(3-methylpiperazin-1-yl)-2-nitrophenyl]amino}ethanol
330177-51-0 [RN]
CHEMBRDG-BB 5750692
Ethanol, 2-[[5-(3-methyl-1-piperazinyl)-2-nitrophenyl]amino]- [ACD/Index Name]
2-[2-nitro-5-(3-methyl-1-piperazinyl)anilino]ethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2293/0096605 [DBID]
AG-670/12382031 [DBID]
BAS 03818017 [DBID]
CBMicro_034257 [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: 526.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 271.9±30.1 °C
    Index of Refraction: 1.605
    Molar Refractivity: 76.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.12
    ACD/LogD (pH 5.5): -1.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.60
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 15.22
    Polar Surface Area: 93 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 223.0±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-010  (Modified Grain method)
    Subcooled liquid VP: 1.43E-008 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):  2.214e+004
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1355e+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 :   4.89E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.298E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -14.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1826
   Biowin2 (Non-Linear Model)     :   0.0046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2047  (months      )
   Biowin4 (Primary Survey Model) :   3.1113  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1620
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0551
 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):  1.91E-006 Pa (1.43E-008 mm Hg)
  Log Koa (Koawin est  ): 15.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57 
       Octanol/air (Koa) model:  1.26E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 332.2559 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.178 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  153.5
      Log Koc:  2.186 

 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 = -0.569 (BCF = 0.2695)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.005E+013  hours   (8.353E+011 days)
    Half-Life from Model Lake : 2.187E+014  hours   (9.112E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       4.02e-008       0.773        1000       
   Water     43.1            1.44e+003    1000       
   Soil      56.8            2.88e+003    1000       
   Sediment  0.0924          1.3e+004     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


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