ChemSpider 2D Image | 2,5-Divinylpyridine | C9H9N

2,5-Divinylpyridine

  • Molecular FormulaC9H9N
  • Average mass131.174 Da
  • Monoisotopic mass131.073502 Da
  • ChemSpider ID146549

More details:

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

16222-95-0 [RN]
2,5-Diethenylpyridine
2,5-Divinylpyridin [German] [ACD/IUPAC Name]
2,5-Divinylpyridine [ACD/IUPAC Name]
2,5-Divinylpyridine [French] [ACD/IUPAC Name]
Pyridine, 2,5-diethenyl- [ACD/Index Name]
2,5-DIETHENYL-PYRIDINE
2,5-Divinypiridine
2,6-DIBYNILPYRIDINE
5-20-07-00049 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1280540 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 218.3±19.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.6±3.0 kJ/mol
Flash Point: 83.7±13.7 °C
Index of Refraction: 1.603
Molar Refractivity: 46.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.06
ACD/KOC (pH 5.5): 442.61
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.10
ACD/KOC (pH 7.4): 479.89
Polar Surface Area: 13 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 134.6±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.415  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  538.5
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3297.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.330E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -4.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5305
   Biowin2 (Non-Linear Model)     :   0.3794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6951  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6397  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3502
   Biowin6 (MITI Non-Linear Model):   0.2333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7497
 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):  50.5 Pa (0.379 mm Hg)
  Log Koa (Koawin est  ): 6.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.94E-008 
       Octanol/air (Koa) model:  1.32E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.14E-006 
       Mackay model           :  4.75E-006 
       Octanol/air (Koa) model:  0.000105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.9270 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.425 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec
      Half-Life =     0.273 Days (at 7E11 mol/cm3)
      Half-Life =      6.549 Hrs
   Fraction sorbed to airborne particulates (phi): 3.45E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  323.2
      Log Koc:  2.510 

 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 = 1.309 (BCF = 20.35)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      361.7  hours   (15.07 days)
    Half-Life from Model Lake :       4042  hours   (168.4 days)

 Removal In Wastewater Treatment:
    Total removal:               3.55  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.14            2.79         1000       
   Water     22.2            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.224           8.1e+003     0          
     Persistence Time: 949 hr

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