ChemSpider 2D Image | N,N,1-Tribenzyl-3-chloro-1,2,3,6-tetrahydro-4-pyridinamine | C26H27ClN2

N,N,1-Tribenzyl-3-chloro-1,2,3,6-tetrahydro-4-pyridinamine

  • Molecular FormulaC26H27ClN2
  • Average mass402.959 Da
  • Monoisotopic mass402.186279 Da
  • ChemSpider ID9168320

More details:

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

4-Pyridinamine, 3-chloro-1,2,3,6-tetrahydro-N,N,1-tris(phenylmethyl)- [ACD/Index Name]
N,N,1-Tribenzyl-3-chlor-1,2,3,6-tetrahydro-4-pyridinamin [German] [ACD/IUPAC Name]
N,N,1-Tribenzyl-3-chloro-1,2,3,6-tetrahydro-4-pyridinamine [ACD/IUPAC Name]
N,N,1-Tribenzyl-3-chloro-1,2,3,6-tétrahydro-4-pyridinamine [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 567.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 296.7±30.1 °C
Index of Refraction: 1.648
Molar Refractivity: 123.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.58
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 5763.59
ACD/KOC (pH 5.5): 12787.25
ACD/LogD (pH 7.4): 5.83
ACD/BCF (pH 7.4): 15734.59
ACD/KOC (pH 7.4): 34909.18
Polar Surface Area: 6 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 53.1±5.0 dyne/cm
Molar Volume: 339.3±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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-010  (Modified Grain method)
    Subcooled liquid VP: 2.32E-008 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):  0.3669
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20308 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.367E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -9.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4181
   Biowin2 (Non-Linear Model)     :   0.0262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6919  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6044  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6410
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4013
 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):  3.09E-006 Pa (2.32E-008 mm Hg)
  Log Koa (Koawin est  ): 15.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  530 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.4538 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.217 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.944E+007
      Log Koc:  7.469 

 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 = 3.728 (BCF = 5346)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  6.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.845E+008  hours   (7.688E+006 days)
    Half-Life from Model Lake : 2.013E+009  hours   (8.387E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.73  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.97  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       0.000374        1.47         1000       
   Water     1.56            4.32e+003    1000       
   Soil      64.6            8.64e+003    1000       
   Sediment  33.8            3.89e+004    0          
     Persistence Time: 1.18e+004 hr

Click to predict properties on the Chemicalize site


Advertisement