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Search term: 4241-27-4 (Found by approved synonym)
ChemSpider 2D Image | Ricinidine | C7H6N2O

Ricinidine

  • Molecular FormulaC7H6N2O
  • Average mass134.135 Da
  • Monoisotopic mass134.048019 Da
  • ChemSpider ID268635

More details:

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

1,2-Dihydro-1-methyl-2-oxo-3-pyridinecarbonitrile
1-Methyl-2-oxo-1,2-dihydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
1-Methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
1-Méthyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
1-Methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
1-Methyl-2-pyridone-3-carbonitrile
224-202-5 [EINECS]
3-Pyridinecarbonitrile, 1,2-dihydro-1-methyl-2-oxo- [ACD/Index Name]
4241-27-4 [RN]
Ricinidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 15124 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 299.7±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.0±3.0 kJ/mol
    Flash Point: 135.0±24.3 °C
    Index of Refraction: 1.568
    Molar Refractivity: 35.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.54
    ACD/LogD (pH 5.5): -0.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 16.56
    ACD/LogD (pH 7.4): -0.29
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 16.56
    Polar Surface Area: 44 Å2
    Polarizability: 14.2±0.5 10-24cm3
    Surface Tension: 50.6±5.0 dyne/cm
    Molar Volume: 109.9±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) =  0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000273  (Modified Grain method)
    Subcooled liquid VP: 0.00123 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):  1406
       log Kow used: 0.26 (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:
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.427E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (KowWin est)
  Log Kaw used:  -8.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2008
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7662  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7944  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5303
   Biowin6 (MITI Non-Linear Model):   0.4695
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0319
 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):  0.164 Pa (0.00123 mm Hg)
  Log Koa (Koawin est  ): 8.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-005 
       Octanol/air (Koa) model:  0.000196 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00066 
       Mackay model           :  0.00146 
       Octanol/air (Koa) model:  0.0155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9416 E-12 cm3/molecule-sec
      Half-Life =     0.487 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.850 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.040500 E-17 cm3/molecule-sec
      Half-Life =    28.296 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.39
      Log Koc:  1.369 

 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: 0.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.22E+007  hours   (5.082E+005 days)
    Half-Life from Model Lake :  1.33E+008  hours   (5.544E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0013          11.5         1000       
   Water     38.1            360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 585 hr

    Click to predict properties on the Chemicalize site


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