ChemSpider 2D Image | Oxo{phenyl[1-(2-propyn-1-yl)-4(1H)-pyridinylidene]methyl}ammonium | C15H13N2O

Oxo{phenyl[1-(2-propyn-1-yl)-4(1H)-pyridinylidene]methyl}ammonium

  • Molecular FormulaC15H13N2O
  • Average mass237.276 Da
  • Monoisotopic mass237.102234 Da
  • ChemSpider ID4874454

  • Charge - Charge

More details:

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

Benzenemethanaminium, N-oxo-α-[1-(2-propyn-1-yl)-4(1H)-pyridinylidene]- [ACD/Index Name]
Oxo{phenyl[1-(2-propin-1-yl)-4(1H)-pyridinyliden]methyl}ammonium [German] [ACD/IUPAC Name]
Oxo{phenyl[1-(2-propyn-1-yl)-4(1H)-pyridinylidene]methyl}ammonium [ACD/IUPAC Name]
Oxo{phényl[1-(2-propyn-1-yl)-4(1H)-pyridinylidène]méthyl}ammonium [French] [ACD/IUPAC Name]

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

Density:
Boiling Point: 361.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 172.2±30.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.24
ACD/KOC (pH 5.5): 463.63
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.24
ACD/KOC (pH 7.4): 463.64
Polar Surface Area: 34 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000316 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):  13.87
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.426 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.033E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -6.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5579
   Biowin2 (Non-Linear Model)     :   0.3164
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4442  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2237  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0397
   Biowin6 (MITI Non-Linear Model):   0.0182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7658
 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):  0.0421 Pa (0.000316 mm Hg)
  Log Koa (Koawin est  ): 10.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.12E-005 
       Octanol/air (Koa) model:  0.0101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00257 
       Mackay model           :  0.00566 
       Octanol/air (Koa) model:  0.447 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.9094 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.713 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.898001 E-17 cm3/molecule-sec
      Half-Life =     0.116 Days (at 7E11 mol/cm3)
      Half-Life =      2.779 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00411 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.771E+004
      Log Koc:  4.831 

 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 = 2.282 (BCF = 191.4)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.045E+005  hours   (8522 days)
    Half-Life from Model Lake : 2.231E+006  hours   (9.298E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.018           0.943        1000       
   Water     13.9            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  2.41            8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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