ChemSpider 2D Image | 1-(2-Nitrophenyl)piperidine | C11H14N2O2

1-(2-Nitrophenyl)piperidine

  • Molecular FormulaC11H14N2O2
  • Average mass206.241 Da
  • Monoisotopic mass206.105530 Da
  • ChemSpider ID195994

More details:

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

1-(2-Nitrophenyl)piperidin [German] [ACD/IUPAC Name]
1-(2-Nitrophenyl)piperidine [ACD/IUPAC Name]
1-(2-Nitrophényl)pipéridine [French] [ACD/IUPAC Name]
1-(O-Nitrophenyl)piperidine
15822-77-2 [RN]
MFCD00023653 [MDL number]
Piperidine, 1-(2-nitrophenyl)- [ACD/Index Name]
(2-nitrophenyl)piperidine
[15822-77-2] [RN]
1-(1-Piperidinyl)-2-nitrobenzene
More...

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

A0927/0043374 [DBID]
BIM-0018660.P001 [DBID]
CBMicro_018648 [DBID]
Maybridge1_000639 [DBID]
NSC14848 [DBID]
ZINC03880540 [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: 337.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.1±3.0 kJ/mol
Flash Point: 158.0±23.2 °C
Index of Refraction: 1.578
Molar Refractivity: 57.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 217.60
ACD/KOC (pH 5.5): 1637.71
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 218.76
ACD/KOC (pH 7.4): 1646.45
Polar Surface Area: 49 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 173.5±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.76E-012  (Modified Grain method)
    Subcooled liquid VP: 6.84E-010 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):  4194
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1283.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.64E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.696E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -14.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4436
   Biowin2 (Non-Linear Model)     :   0.1037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4864  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2607  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1330
   Biowin6 (MITI Non-Linear Model):   0.0848
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6583
 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):  9.12E-008 Pa (6.84E-010 mm Hg)
  Log Koa (Koawin est  ): 15.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.9 
       Octanol/air (Koa) model:  879 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.9401 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.254 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2972
      Log Koc:  3.473 

 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 = 0.185 (BCF = 1.53)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  9.64E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.743E+012  hours   (3.643E+011 days)
    Half-Life from Model Lake : 9.538E+013  hours   (3.974E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.12e-006       4.51         1000       
   Water     38.8            900          1000       
   Soil      61.2            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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