ChemSpider 2D Image | 1-[1-(3-Nitrophenyl)cyclohexyl]piperidine | C17H24N2O2

1-[1-(3-Nitrophenyl)cyclohexyl]piperidine

  • Molecular FormulaC17H24N2O2
  • Average mass288.385 Da
  • Monoisotopic mass288.183777 Da
  • ChemSpider ID114924

More details:






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

1-[1-(3-Nitrophenyl)cyclohexyl]piperidin [German] [ACD/IUPAC Name]
1-[1-(3-Nitrophenyl)cyclohexyl]piperidine [ACD/IUPAC Name]
1-[1-(3-Nitrophényl)cyclohexyl]pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-(1-(3-nitrophenyl)cyclohexyl)-
Piperidine, 1-[1-(3-nitrophenyl)cyclohexyl]- [ACD/Index Name]
[(3-nitrophenyl)cyclohexyl]piperidine
3-Nitrophencyclidine
70227-29-1 [RN]
98143-42-1 [RN]
MFCD07800545
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4118/0175597 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 401.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 196.8±24.0 °C
Index of Refraction: 1.574
Molar Refractivity: 83.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 8.64
ACD/KOC (pH 5.5): 39.48
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 412.42
ACD/KOC (pH 7.4): 1885.03
Polar Surface Area: 49 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 252.1±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-014  (Modified Grain method)
    Subcooled liquid VP: 5.33E-012 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):  1042
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.423 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.03E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.031E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -15.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2206
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0927  (months      )
   Biowin4 (Primary Survey Model) :   2.9888  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0548
   Biowin6 (MITI Non-Linear Model):   0.0404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5926
 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):  7.11E-010 Pa (5.33E-012 mm Hg)
  Log Koa (Koawin est  ): 18.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.22E+003 
       Octanol/air (Koa) model:  3.22E+005 
   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 =  99.5909 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.289 Hrs
   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    :  1.626E+004
      Log Koc:  4.211 

 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 = 1.230 (BCF = 16.99)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.03E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.652E+014  hours   (6.882E+012 days)
    Half-Life from Model Lake : 1.802E+015  hours   (7.508E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       9.05e-006       2.58         1000       
   Water     14.6            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  0.127           1.3e+004     0          
     Persistence Time: 2.38e+003 hr




                    

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