ChemSpider 2D Image | 2-(3-Phenylpropyl)pyridine | C14H15N

2-(3-Phenylpropyl)pyridine

  • Molecular FormulaC14H15N
  • Average mass197.276 Da
  • Monoisotopic mass197.120453 Da
  • ChemSpider ID404399

More details:






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

2-(3-Phenylpropyl)pyridin [German] [ACD/IUPAC Name]
2-(3-Phenylpropyl)pyridine [ACD/IUPAC Name]
2-(3-Phénylpropyl)pyridine [French] [ACD/IUPAC Name]
2110-18-1 [RN]
218-300-7 [EINECS]
Pyridine, 2-(3-phenylpropyl)- [ACD/Index Name]
T6NJ B3R [WLN]
α-(3-Phenylpropyl)pyridine
[2110-18-1]
More...

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

9F0BFM744F [DBID]
AIDS020371 [DBID]
AIDS-020371 [DBID]
FEMA No. 3751 [DBID]
UNII:9F0BFM744F [DBID]
UNII-9F0BFM744F [DBID]
W375101_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 296.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 121.7±11.4 °C
Index of Refraction: 1.568
Molar Refractivity: 63.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 72.78
ACD/KOC (pH 5.5): 549.71
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 210.77
ACD/KOC (pH 7.4): 1592.02
Polar Surface Area: 13 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 192.7±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000383  (Modified Grain method)
    Subcooled liquid VP: 0.00135 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):  318.5
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.03 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-006  atm-m3/mole
   Group Method:   3.79E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.121E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -4.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7365
   Biowin2 (Non-Linear Model)     :   0.8209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4213  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1037
   Biowin6 (MITI Non-Linear Model):   0.0857
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6189
 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):  0.18 Pa (0.00135 mm Hg)
  Log Koa (Koawin est  ): 8.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-005 
       Octanol/air (Koa) model:  5.93E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000602 
       Mackay model           :  0.00133 
       Octanol/air (Koa) model:  0.00472 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4751 E-12 cm3/molecule-sec
      Half-Life =     1.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7663
      Log Koc:  3.884 

 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 = 2.412 (BCF = 258.3)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2171  hours   (90.47 days)
    Half-Life from Model Lake :  2.38E+004  hours   (991.8 days)

 Removal In Wastewater Treatment:
    Total removal:              31.94  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.629           27.1         1000       
   Water     15.5            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  4.01            8.1e+003     0          
     Persistence Time: 1.24e+003 hr




                    

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