ChemSpider 2D Image | 1-Methyl-4-oxo-3-piperidinecarbonitrile | C7H10N2O

1-Methyl-4-oxo-3-piperidinecarbonitrile

  • Molecular FormulaC7H10N2O
  • Average mass138.167 Da
  • Monoisotopic mass138.079315 Da
  • ChemSpider ID2393589

More details:






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

1-Methyl-4-oxo-3-piperidincarbonitril [German] [ACD/IUPAC Name]
1-Methyl-4-oxo-3-piperidinecarbonitrile [ACD/IUPAC Name]
1-Méthyl-4-oxo-3-pipéridinecarbonitrile [French] [ACD/IUPAC Name]
3-Piperidinecarbonitrile, 1-methyl-4-oxo- [ACD/Index Name]
13049-81-5 [RN]
1-METHYL-4-OXOPIPERIDINE-3-CARBONITRILE
MFCD02733345

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 294.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 131.7±25.9 °C
Index of Refraction: 1.498
Molar Refractivity: 36.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.80
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 44 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 44.1±5.0 dyne/cm
Molar Volume: 124.0±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) =  -1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00445  (Modified Grain method)
    Subcooled liquid VP: 0.0105 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):  1e+006
       log Kow used: -1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.090E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.57  (KowWin est)
  Log Kaw used:  -9.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7903
   Biowin2 (Non-Linear Model)     :   0.9532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5342  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2730  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4777
   Biowin6 (MITI Non-Linear Model):   0.3462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0308
 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):  1.4 Pa (0.0105 mm Hg)
  Log Koa (Koawin est  ): 8.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-006 
       Octanol/air (Koa) model:  2.7E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-005 
       Mackay model           :  0.000171 
       Octanol/air (Koa) model:  0.00216 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.2188 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.828 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.97E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.153E+008  hours   (4.803E+006 days)
    Half-Life from Model Lake : 1.258E+009  hours   (5.24E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.37e-005       3.66         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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