ChemSpider 2D Image | 1-Benzyl-N-(2-nitrobenzyl)-4-piperidinamine | C19H23N3O2

1-Benzyl-N-(2-nitrobenzyl)-4-piperidinamine

  • Molecular FormulaC19H23N3O2
  • Average mass325.405 Da
  • Monoisotopic mass325.179016 Da
  • ChemSpider ID4034146

More details:






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

1-Benzyl-N-(2-nitrobenzyl)-4-piperidinamin [German] [ACD/IUPAC Name]
1-Benzyl-N-(2-nitrobenzyl)-4-piperidinamine [ACD/IUPAC Name]
1-Benzyl-N-(2-nitrobenzyl)-4-pipéridinamine [French] [ACD/IUPAC Name]
1-Benzyl-N-[(2-nitrophenyl)methyl]piperidin-4-amine
4-Piperidinamine, N-[(2-nitrophenyl)methyl]-1-(phenylmethyl)- [ACD/Index Name]
98754-28-0 [RN]
(1-Benzyl-piperidin-4-yl)-(2-nitro-benzyl)-amine
[98754-28-0] [RN]
1-Benzyl-N-(2-nitrobenzyl)piperidin-4-amine
1-Benzyl-N-[(2-nitrophenyl)-methyl]piperidin-4-amine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 457.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 230.5±28.7 °C
Index of Refraction: 1.618
Molar Refractivity: 95.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 10.06
ACD/KOC (pH 7.4): 76.18
Polar Surface Area: 61 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 272.1±5.0 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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-016  (Modified Grain method)
    Subcooled liquid VP: 8.72E-014 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):  6099
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  436.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.05E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.535E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -20.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6688
   Biowin2 (Non-Linear Model)     :   0.2808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2695  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1370  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2658
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5951
 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):  1.16E-011 Pa (8.72E-014 mm Hg)
  Log Koa (Koawin est  ): 21.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58E+005 
       Octanol/air (Koa) model:  2.22E+009 
   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 = 203.7432 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 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    :  2.866E+005
      Log Koc:  5.457 

 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 = 0.342 (BCF = 2.2)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.05E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.748E+019  hours   (7.285E+017 days)
    Half-Life from Model Lake : 1.907E+020  hours   (7.947E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.34e-008       1.26         1000       
   Water     35.6            900          1000       
   Soil      64.3            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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