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Search term: MF = 'C_{21}H_{25}N'

ChemSpider 2D Image | 1-Benzyl-4-(3-phenylpropyl)-1,2,3,6-tetrahydropyridine | C21H25N

1-Benzyl-4-(3-phenylpropyl)-1,2,3,6-tetrahydropyridine

  • Molecular FormulaC21H25N
  • Average mass291.430 Da
  • Monoisotopic mass291.198700 Da
  • ChemSpider ID13545103

More details:






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

1-Benzyl-4-(3-phenylpropyl)-1,2,3,6-tetrahydropyridin [German] [ACD/IUPAC Name]
1-Benzyl-4-(3-phenylpropyl)-1,2,3,6-tetrahydropyridine [ACD/IUPAC Name]
1-Benzyl-4-(3-phénylpropyl)-1,2,3,6-tétrahydropyridine [French] [ACD/IUPAC Name]
Pyridine, 1,2,3,6-tetrahydro-1-(phenylmethyl)-4-(3-phenylpropyl)- [ACD/Index Name]
[70152-27-1]
1,2,3,6-Tetrahydro-1-(phenylmethyl)-4-(3-phenylpropyl)-pyridine
1-BENZYL-4-(3-PHENYLPROPYL)-1,2-3-6-TETRAHYDROPYRIDINE[70152-27-1]
1-benzyl-4-(3-phenylpropyl)-3,6-dihydro-2H-pyridine
70152-27-1 [RN]
MFCD18800726 [MDL number]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 418.8±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 184.1±19.8 °C
Index of Refraction: 1.580
Molar Refractivity: 93.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 22.41
ACD/KOC (pH 5.5): 64.26
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1138.59
ACD/KOC (pH 7.4): 3265.22
Polar Surface Area: 3 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 281.9±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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-007  (Modified Grain method)
    Subcooled liquid VP: 9.45E-006 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):  0.8169
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23429 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.089E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -4.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7144
   Biowin2 (Non-Linear Model)     :   0.6948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2695  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0805  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1047
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2674
 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):  0.00126 Pa (9.45E-006 mm Hg)
  Log Koa (Koawin est  ): 10.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00238 
       Octanol/air (Koa) model:  0.0136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0792 
       Mackay model           :  0.16 
       Octanol/air (Koa) model:  0.521 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.5061 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.657 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): 0.12 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.112E+006
      Log Koc:  6.046 

 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 = 4.020 (BCF = 1.047e+004)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.96E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1679  hours   (69.95 days)
    Half-Life from Model Lake : 1.846E+004  hours   (769 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       0.00797         0.43         1000       
   Water     3.6             900          1000       
   Soil      33.8            1.8e+003     1000       
   Sediment  62.6            8.1e+003     0          
     Persistence Time: 2.57e+003 hr




                    

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