ChemSpider 2D Image | 1-Benzyl-N-phenyl-4-piperidinamine | C18H22N2

1-Benzyl-N-phenyl-4-piperidinamine

  • Molecular FormulaC18H22N2
  • Average mass266.381 Da
  • Monoisotopic mass266.178314 Da
  • ChemSpider ID64028

More details:






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

1155-56-2 [RN]
1-Benzyl-N-phenyl-4-piperidinamin [German] [ACD/IUPAC Name]
1-Benzyl-N-phenyl-4-piperidinamine [ACD/IUPAC Name]
1-Benzyl-N-phényl-4-pipéridinamine [French] [ACD/IUPAC Name]
1-benzyl-N-phenyl-4-piperidinamine|4-ANILINO-1-BENZYLPIPERIDINE
1-benzyl-N-phenylpiperidin-4-amine
214-583-6 [EINECS]
4-Piperidinamine, N-phenyl-1-(phenylmethyl)- [ACD/Index Name]
MFCD00023738 [MDL number]
N-Phenyl-1-(phenylmethyl)-4-piperidinamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7FTW970M7K [DBID]
MLS000541543 [DBID]
NSC76613 [DBID]
SMR000126401 [DBID]
UNII:7FTW970M7K [DBID]
UNII-7FTW970M7K [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 404.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 158.5±17.7 °C
Index of Refraction: 1.624
Molar Refractivity: 85.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.67
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 39.01
ACD/KOC (pH 7.4): 297.77
Polar Surface Area: 15 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 240.8±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-006  (Modified Grain method)
    Subcooled liquid VP: 2.44E-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):  105.7
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  122.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.732E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -8.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4379
   Biowin2 (Non-Linear Model)     :   0.2132
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2648  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0768  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2051
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4825
 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):  0.00325 Pa (2.44E-005 mm Hg)
  Log Koa (Koawin est  ): 11.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000922 
       Octanol/air (Koa) model:  0.229 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0322 
       Mackay model           :  0.0687 
       Octanol/air (Koa) model:  0.948 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.6791 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.739 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0505 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.103E+004
      Log Koc:  4.613 

 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 = 2.245 (BCF = 175.8)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.524E+006  hours   (2.302E+005 days)
    Half-Life from Model Lake : 6.026E+007  hours   (2.511E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       0.00128         1.48         1000       
   Water     11.3            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.75            8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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