ChemSpider 2D Image | (4-~2~H_1_)-1,4-Dihydropyridine | C5H6DN

(4-2H1)-1,4-Dihydropyridine

  • Molecular FormulaC5H6DN
  • Average mass82.122 Da
  • Monoisotopic mass82.064125 Da
  • ChemSpider ID9993694

  • Non-standard isotope - Non-standard isotope

More details:

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

(4-2H1)-1,4-Dihydropyridin [German] [ACD/IUPAC Name]
(4-2H1)-1,4-Dihydropyridine [ACD/IUPAC Name]
(4-2H1)-1,4-Dihydropyridine [French] [ACD/IUPAC Name]
Pyridine-4-d, 1,4-dihydro- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 152.1±40.0 °C at 760 mmHg
Vapour Pressure: 3.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.9±3.0 kJ/mol
Flash Point: 46.3±22.8 °C
Index of Refraction: 1.487
Molar Refractivity: 25.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.59
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.69
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.96
ACD/KOC (pH 7.4): 56.03
Polar Surface Area: 12 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 89.1±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  133.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.39  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.985e+005
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1974e+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 :   4.16E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.000E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -2.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8628
   Biowin2 (Non-Linear Model)     :   0.9510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0443  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7740  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5486
   Biowin6 (MITI Non-Linear Model):   0.5622
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5993
 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):  1.03E+003 Pa (7.75 mm Hg)
  Log Koa (Koawin est  ): 3.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9E-009 
       Octanol/air (Koa) model:  8.3E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.05E-007 
       Mackay model           :  2.32E-007 
       Octanol/air (Koa) model:  6.64E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.6140 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.975 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 1.69E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.39
      Log Koc:  1.970 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       13.6  hours
    Half-Life from Model Lake :      223.8  hours   (9.326 days)

 Removal In Wastewater Treatment:
    Total removal:               4.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                2.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.397           1.68         1000       
   Water     47.3            360          1000       
   Soil      52.2            720          1000       
   Sediment  0.0912          3.24e+003    0          
     Persistence Time: 280 hr

Click to predict properties on the Chemicalize site


Advertisement