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ChemSpider 2D Image | 2-(3-Methyl-1-piperidinyl)-5-nitrobenzonitrile | C13H15N3O2

2-(3-Methyl-1-piperidinyl)-5-nitrobenzonitrile

  • Molecular FormulaC13H15N3O2
  • Average mass245.277 Da
  • Monoisotopic mass245.116425 Da
  • ChemSpider ID3558964

More details:






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

2-(3-Methyl-1-piperidinyl)-5-nitrobenzonitril [German] [ACD/IUPAC Name]
2-(3-Methyl-1-piperidinyl)-5-nitrobenzonitrile [ACD/IUPAC Name]
2-(3-Méthyl-1-pipéridinyl)-5-nitrobenzonitrile [French] [ACD/IUPAC Name]
2-(3-Methylpiperidin-1-yl)-5-nitrobenzonitrile
Benzonitrile, 2-(3-methyl-1-piperidinyl)-5-nitro- [ACD/Index Name]
2-(3-methylpiperidyl)-5-nitrobenzenecarbonitrile
849056-84-4 [RN]

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

MFCD04539992 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 415.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 205.3±27.3 °C
Index of Refraction: 1.590
Molar Refractivity: 66.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 169.77
ACD/KOC (pH 5.5): 1373.24
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 169.77
ACD/KOC (pH 7.4): 1373.24
Polar Surface Area: 73 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 56.3±5.0 dyne/cm
Molar Volume: 198.4±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.91E-014  (Modified Grain method)
    Subcooled liquid VP: 1.41E-011 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):  1509
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  136.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.913E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -16.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7320
   Biowin2 (Non-Linear Model)     :   0.8735
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3177  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1392  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0734
   Biowin6 (MITI Non-Linear Model):   0.0232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4829
 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):  1.88E-009 Pa (1.41E-011 mm Hg)
  Log Koa (Koawin est  ): 17.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+003 
       Octanol/air (Koa) model:  6.24E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.8289 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.910 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2855
      Log Koc:  3.456 

 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 = 0.157 (BCF = 1.437)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.41E+014  hours   (3.087E+013 days)
    Half-Life from Model Lake : 8.084E+015  hours   (3.368E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.5e-006        7.82         1000       
   Water     39.3            900          1000       
   Soil      60.6            1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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