ChemSpider 2D Image | N-(3-Pyridinylmethyl)aniline | C12H12N2

N-(3-Pyridinylmethyl)aniline

  • Molecular FormulaC12H12N2
  • Average mass184.237 Da
  • Monoisotopic mass184.100052 Da
  • ChemSpider ID923306

More details:






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

3-Pyridinemethanamine, N-phenyl- [ACD/Index Name]
N-(3-Pyridinylmethyl)anilin [German] [ACD/IUPAC Name]
N-(3-Pyridinylmethyl)aniline [ACD/IUPAC Name]
N-(3-Pyridinylméthyl)aniline [French] [ACD/IUPAC Name]
N-(pyridin-3-ylmethyl)aniline
[73570-11-3]
11X
73570-11-3 [RN]
N-(pyridin-3-ylmethyl)benzenamine
N-[(pyridin-3-yl)methyl]aniline
More...

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

MFCD03725052 [DBID]
BAS 06103406 [DBID]
MLS000527027 [DBID]
SMR000117501 [DBID]
ZINC00798246 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 335.4±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 156.6±20.9 °C
Index of Refraction: 1.637
Molar Refractivity: 58.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 32.07
ACD/KOC (pH 5.5): 403.73
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.75
ACD/KOC (pH 7.4): 450.04
Polar Surface Area: 25 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 162.8±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000387  (Modified Grain method)
    Subcooled liquid VP: 0.00149 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):  2.796e+004
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11894 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.355E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -7.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3996
   Biowin2 (Non-Linear Model)     :   0.2053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4649  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0089
   Biowin6 (MITI Non-Linear Model):   0.0287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5513
 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):  0.199 Pa (0.00149 mm Hg)
  Log Koa (Koawin est  ): 9.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-005 
       Octanol/air (Koa) model:  0.00094 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000545 
       Mackay model           :  0.00121 
       Octanol/air (Koa) model:  0.0699 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.2635 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.456 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000876 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2615
      Log Koc:  3.417 

 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 = 0.719 (BCF = 5.234)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.798E+006  hours   (7.492E+004 days)
    Half-Life from Model Lake : 1.961E+007  hours   (8.173E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.00443         4.91         1000       
   Water     26.2            900          1000       
   Soil      73.7            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.33e+003 hr




                    

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