ChemSpider 2D Image | MFCD00023739 | C18H21N3O2

MFCD00023739

  • Molecular FormulaC18H21N3O2
  • Average mass311.378 Da
  • Monoisotopic mass311.163391 Da
  • ChemSpider ID73698

More details:

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

1-BENZYL-4-(2-NITROANILINO)PIPERIDINE
1-Benzyl-N-(2-nitrophenyl)-4-piperidinamin [German] [ACD/IUPAC Name]
1-Benzyl-N-(2-nitrophenyl)-4-piperidinamine [ACD/IUPAC Name]
1-Benzyl-N-(2-nitrophényl)-4-pipéridinamine [French] [ACD/IUPAC Name]
1-benzyl-n-(2-nitrophenyl)piperidin-4-amine
230-675-9 [EINECS]
4-Piperidinamine, N-(2-nitrophenyl)-1-(phenylmethyl)- [ACD/Index Name]
7255-89-2 [RN]
MFCD00023739
N-(1-benzyl-4-piperidinyl)-N-(2-nitrophenyl)amine
More...

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

NSC74309 [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: 466.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±3.0 kJ/mol
    Flash Point: 236.1±28.7 °C
    Index of Refraction: 1.645
    Molar Refractivity: 91.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 1.56
    ACD/BCF (pH 5.5): 2.44
    ACD/KOC (pH 5.5): 14.01
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 124.20
    ACD/KOC (pH 7.4): 714.12
    Polar Surface Area: 61 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 252.6±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.9E-016  (Modified Grain method)
    Subcooled liquid VP: 2.03E-013 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):  6210
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  198.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.905E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -20.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2879
   Biowin2 (Non-Linear Model)     :   0.0228
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1411  (months      )
   Biowin4 (Primary Survey Model) :   3.0055  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3594
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0429
 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):  2.71E-011 Pa (2.03E-013 mm Hg)
  Log Koa (Koawin est  ): 21.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+005 
       Octanol/air (Koa) model:  8.79E+008 
   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 = 140.1413 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.916 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    :  2.069E+005
      Log Koc:  5.316 

 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 = 0.410 (BCF = 2.572)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.504E+018  hours   (2.293E+017 days)
    Half-Life from Model Lake : 6.005E+019  hours   (2.502E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       1.35e-008       1.83         1000       
   Water     35.9            1.44e+003    1000       
   Soil      64              2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.46e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement