ChemSpider 2D Image | 1-[2-(4-Nitrophenoxy)ethyl]piperidine | C13H18N2O3

1-[2-(4-Nitrophenoxy)ethyl]piperidine

  • Molecular FormulaC13H18N2O3
  • Average mass250.294 Da
  • Monoisotopic mass250.131744 Da
  • ChemSpider ID757318

More details:

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

1-[2-(4-Nitrophenoxy)ethyl]piperidin [German] [ACD/IUPAC Name]
1-[2-(4-Nitrophenoxy)ethyl]piperidine [ACD/IUPAC Name]
1-[2-(4-Nitrophénoxy)éthyl]pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-[2-(4-nitrophenoxy)ethyl]- [ACD/Index Name]
[92033-76-6] [RN]
1-(2-(4-Nitrophenoxy)ethyl)piperidine
1-[2-(4-Nitro-phenoxy)-ethyl]-piperidine
1-nitro-4-(2-piperidylethoxy)benzene
92033-76-6 [RN]
AN-1216
More...

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

BIM-0020772.P001 [DBID]
CBMicro_020744 [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: 393.6±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.3±3.0 kJ/mol
    Flash Point: 191.8±22.3 °C
    Index of Refraction: 1.551
    Molar Refractivity: 68.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 0.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.82
    ACD/LogD (pH 7.4): 1.83
    ACD/BCF (pH 7.4): 8.48
    ACD/KOC (pH 7.4): 84.84
    Polar Surface Area: 58 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 215.3±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.5E-006  (Modified Grain method)
    Subcooled liquid VP: 8.73E-005 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):  296
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  293.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.54E-010  atm-m3/mole
   Group Method:   4.15E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.457E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -7.457  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2500
   Biowin2 (Non-Linear Model)     :   0.0461
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1635  (months      )
   Biowin4 (Primary Survey Model) :   3.1674  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1206
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2046
 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):  0.0116 Pa (8.73E-005 mm Hg)
  Log Koa (Koawin est  ): 10.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000258 
       Octanol/air (Koa) model:  0.00627 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00922 
       Mackay model           :  0.0202 
       Octanol/air (Koa) model:  0.334 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.7043 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0147 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4273
      Log Koc:  3.631 

 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 = 1.571 (BCF = 37.26)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.232E+005  hours   (9300 days)
    Half-Life from Model Lake : 2.435E+006  hours   (1.015E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.0159          1.95         1000       
   Water     12.4            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  0.277           1.3e+004     0          
     Persistence Time: 2.21e+003 hr

    Click to predict properties on the Chemicalize site


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