ChemSpider 2D Image | 4-Methylene-1,4-dihydropyridine | C6H7N

4-Methylene-1,4-dihydropyridine

  • Molecular FormulaC6H7N
  • Average mass93.127 Da
  • Monoisotopic mass93.057846 Da
  • ChemSpider ID4809078

More details:

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

4-Methylen-1,4-dihydropyridin [German] [ACD/IUPAC Name]
4-Methylene-1,4-dihydropyridine [ACD/IUPAC Name]
4-Méthylène-1,4-dihydropyridine [French] [ACD/IUPAC Name]
Pyridine, 1,4-dihydro-4-methylene- [ACD/Index Name]
123597-04-6 [RN]
4-METHYLIDENE-1H-PYRIDINE
MFCD19224278
Pyridine, 1,4-dihydro-4-methylene- (9CI)

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

Density: 0.9±0.1 g/cm3
Boiling Point: 185.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.2±3.0 kJ/mol
Flash Point: 69.2±15.3 °C
Index of Refraction: 1.539
Molar Refractivity: 30.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.58
ACD/LogD (pH 5.5): 0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.12
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.05
Polar Surface Area: 12 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 29.7±5.0 dyne/cm
Molar Volume: 98.4±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  150.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.249e+005
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1275e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.807E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -2.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8570
   Biowin2 (Non-Linear Model)     :   0.9425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0178  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7567  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5055
   Biowin6 (MITI Non-Linear Model):   0.4314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5722
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  473 Pa (3.55 mm Hg)
  Log Koa (Koawin est  ): 4.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.34E-009 
       Octanol/air (Koa) model:  2.76E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.29E-007 
       Mackay model           :  5.07E-007 
       Octanol/air (Koa) model:  2.21E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.3210 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.837 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 3.68E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  151.3
      Log Koc:  2.180 

 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 = 0.200 (BCF = 1.586)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      18.53  hours
    Half-Life from Model Lake :      283.1  hours   (11.8 days)

 Removal In Wastewater Treatment:
    Total removal:               3.61  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                1.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.32            1.58         1000       
   Water     43.5            360          1000       
   Soil      56.1            720          1000       
   Sediment  0.0907          3.24e+003    0          
     Persistence Time: 308 hr

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