ChemSpider 2D Image | 4-Benzyl-1-cyclopropyl-1,2,3,6-tetrahydropyridine | C15H19N

4-Benzyl-1-cyclopropyl-1,2,3,6-tetrahydropyridine

  • Molecular FormulaC15H19N
  • Average mass213.318 Da
  • Monoisotopic mass213.151749 Da
  • ChemSpider ID165803

More details:

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

4-Benzyl-1-cyclopropyl-1,2,3,6-tetrahydropyridin [German] [ACD/IUPAC Name]
4-Benzyl-1-cyclopropyl-1,2,3,6-tetrahydropyridine [ACD/IUPAC Name]
4-Benzyl-1-cyclopropyl-1,2,3,6-tétrahydropyridine [French] [ACD/IUPAC Name]
Pyridine, 1-cyclopropyl-1,2,3,6-tetrahydro-4-(phenylmethyl)- [ACD/Index Name]
158271-18-2 [RN]
19549-66-7 [RN]
Bncpthp

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

Density: 1.1±0.1 g/cm3
Boiling Point: 326.1±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 137.2±18.9 °C
Index of Refraction: 1.610
Molar Refractivity: 67.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.06
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 4.92
ACD/KOC (pH 7.4): 33.76
Polar Surface Area: 3 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 194.0±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000246  (Modified Grain method)
    Subcooled liquid VP: 0.000999 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):  91.74
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.884 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.527E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -3.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6235
   Biowin2 (Non-Linear Model)     :   0.5331
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4201  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1883  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0953
   Biowin6 (MITI Non-Linear Model):   0.0514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2537
 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):  0.133 Pa (0.000999 mm Hg)
  Log Koa (Koawin est  ): 8.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-005 
       Octanol/air (Koa) model:  3.2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000813 
       Mackay model           :  0.0018 
       Octanol/air (Koa) model:  0.00255 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.8006 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.714 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5781
      Log Koc:  3.762 

 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 = 2.562 (BCF = 364.5)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      263.8  hours   (10.99 days)
    Half-Life from Model Lake :       3000  hours   (125 days)

 Removal In Wastewater Treatment:
    Total removal:              42.13  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.61  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0192          0.442        1000       
   Water     16.2            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  6.69            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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