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ChemSpider 2D Image | 2-Nitro-N-(2-phenoxyethyl)-5-(1-piperidinyl)aniline | C19H23N3O3

2-Nitro-N-(2-phenoxyethyl)-5-(1-piperidinyl)aniline

  • Molecular FormulaC19H23N3O3
  • Average mass341.404 Da
  • Monoisotopic mass341.173950 Da
  • ChemSpider ID2361521

More details:

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

(2-Nitro-5-piperidin-1-yl-phenyl)-(2-phenoxy-ethyl)-amine
2-Nitro-N-(2-phenoxyethyl)-5-(1-piperidinyl)anilin [German] [ACD/IUPAC Name]
2-Nitro-N-(2-phenoxyethyl)-5-(1-piperidinyl)aniline [ACD/IUPAC Name]
2-Nitro-N-(2-phénoxyéthyl)-5-(1-pipéridinyl)aniline [French] [ACD/IUPAC Name]
2-nitro-N-(2-phenoxyethyl)-5-(piperidin-1-yl)aniline
Benzenamine, 2-nitro-N-(2-phenoxyethyl)-5-(1-piperidinyl)- [ACD/Index Name]
(2-nitro-5-piperidylphenyl)(2-phenoxyethyl)amine
2-nitro-N-(2-phenoxyethyl)-5-piperidin-1-ylaniline
329922-62-5 [RN]

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

BAS 00434795 [DBID]
MLS000562816 [DBID]
SMR000175001 [DBID]
ZINC04551633 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 556.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 290.4±30.1 °C
    Index of Refraction: 1.624
    Molar Refractivity: 98.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.99
    ACD/LogD (pH 5.5): 5.01
    ACD/BCF (pH 5.5): 3805.73
    ACD/KOC (pH 5.5): 12717.69
    ACD/LogD (pH 7.4): 5.01
    ACD/BCF (pH 7.4): 3807.65
    ACD/KOC (pH 7.4): 12724.12
    Polar Surface Area: 70 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 55.5±3.0 dyne/cm
    Molar Volume: 277.9±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-009  (Modified Grain method)
    Subcooled liquid VP: 2.28E-007 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):  0.212
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15464 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.777E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -8.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1010
   Biowin2 (Non-Linear Model)     :   0.0118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8492  (months      )
   Biowin4 (Primary Survey Model) :   2.9324  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2752
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6460
 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):  3.04E-005 Pa (2.28E-007 mm Hg)
  Log Koa (Koawin est  ): 14.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0987 
       Octanol/air (Koa) model:  34.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.781 
       Mackay model           :  0.888 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 263.0167 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.280 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.834 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.078E+004
      Log Koc:  4.706 

 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 = 3.373 (BCF = 2361)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.182E+007  hours   (1.326E+006 days)
    Half-Life from Model Lake : 3.471E+008  hours   (1.446E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       0.000688        0.976        1000       
   Water     5.02            1.44e+003    1000       
   Soil      66.6            2.88e+003    1000       
   Sediment  28.3            1.3e+004     0          
     Persistence Time: 3.84e+003 hr

    Click to predict properties on the Chemicalize site


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