ChemSpider 2D Image | 4-(1,3-Butadiyn-1-yl)pyridine | C9H5N

4-(1,3-Butadiyn-1-yl)pyridine

  • Molecular FormulaC9H5N
  • Average mass127.143 Da
  • Monoisotopic mass127.042198 Da
  • ChemSpider ID4414487

More details:






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

4-(1,3-Butadiin-1-yl)pyridin [German] [ACD/IUPAC Name]
4-(1,3-Butadiyn-1-yl)pyridine [ACD/IUPAC Name]
4-(1,3-Butadiyn-1-yl)pyridine [French] [ACD/IUPAC Name]
Pyridine, 4-(1,3-butadiyn-1-yl)- [ACD/Index Name]
176715-52-9 [RN]
4-(1,3-Butadiynyl)pyridine; 4-(1,3-Butadiyn-1-yl)pyridine
4-(buta-1,3-diyn-1-yl)pyridine
MFCD18804185
Pyridine, 4-(1,3-butadiynyl)- (9CI)
PYRIDINE,4-(1,3-BUTADIYNYL)-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 216.5±22.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.4±3.0 kJ/mol
Flash Point: 83.2±14.9 °C
Index of Refraction: 1.580
Molar Refractivity: 38.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 23.82
ACD/KOC (pH 5.5): 334.66
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.34
ACD/KOC (pH 7.4): 341.91
Polar Surface Area: 13 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 116.8±5.0 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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0627  (Modified Grain method)
    Subcooled liquid VP: 0.116 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):  2380
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13252 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.408E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -4.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5324
   Biowin2 (Non-Linear Model)     :   0.3930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7040  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6456  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3333
   Biowin6 (MITI Non-Linear Model):   0.2452
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0954
 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):  15.5 Pa (0.116 mm Hg)
  Log Koa (Koawin est  ): 6.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E-007 
       Octanol/air (Koa) model:  3.62E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.01E-006 
       Mackay model           :  1.55E-005 
       Octanol/air (Koa) model:  2.9E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.3936 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.891 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.039000 E-17 cm3/molecule-sec
      Half-Life =    29.385 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  351.4
      Log Koc:  2.546 

 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 = 0.741 (BCF = 5.507)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      537.9  hours   (22.41 days)
    Half-Life from Model Lake :       5962  hours   (248.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.358           5.73         1000       
   Water     33.8            900          1000       
   Soil      65.8            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 758 hr




                    

Click to predict properties on the Chemicalize site






Advertisement