ChemSpider 2D Image | 2-Amino-5-ethyl-4-(2-furyl)-6-propylnicotinonitrile | C15H17N3O

2-Amino-5-ethyl-4-(2-furyl)-6-propylnicotinonitrile

  • Molecular FormulaC15H17N3O
  • Average mass255.315 Da
  • Monoisotopic mass255.137161 Da
  • ChemSpider ID654828

More details:

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

2-amino-5-ethyl-4-(2-furanyl)-6-propyl-3-pyridinecarbonitrile
2-Amino-5-ethyl-4-(2-furyl)-6-propylnicotinonitril [German] [ACD/IUPAC Name]
2-Amino-5-ethyl-4-(2-furyl)-6-propylnicotinonitrile [ACD/IUPAC Name]
2-Amino-5-éthyl-4-(2-furyl)-6-propylnicotinonitrile [French] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 2-amino-5-ethyl-4-(2-furanyl)-6-propyl- [ACD/Index Name]
2-amino-5-ethyl-4-(2-furyl)-6-propylpyridine-3-carbonitrile
2-amino-5-ethyl-4-(furan-2-yl)-6-propylpyridine-3-carbonitrile
2-Amino-5-ethyl-4-furan-2-yl-6-propyl-nicotinonitrile
353470-01-6 [RN]
AC1LF96N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/10638013 [DBID]
BAS 00667791 [DBID]
MLS000061072 [DBID]
SMR000069585 [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: 415.5±45.0 °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: 205.1±28.7 °C
    Index of Refraction: 1.580
    Molar Refractivity: 73.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.54
    ACD/LogD (pH 5.5): 3.87
    ACD/BCF (pH 5.5): 512.73
    ACD/KOC (pH 5.5): 3023.02
    ACD/LogD (pH 7.4): 3.87
    ACD/BCF (pH 7.4): 516.43
    ACD/KOC (pH 7.4): 3044.84
    Polar Surface Area: 76 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 56.1±5.0 dyne/cm
    Molar Volume: 219.5±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.54E-008  (Modified Grain method)
    Subcooled liquid VP: 3.13E-006 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):  2.414
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  249.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.328E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -9.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6540
   Biowin2 (Non-Linear Model)     :   0.8370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0537  (months      )
   Biowin4 (Primary Survey Model) :   3.1500  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2035
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5363
 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):  0.000417 Pa (3.13E-006 mm Hg)
  Log Koa (Koawin est  ): 13.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00719 
       Octanol/air (Koa) model:  24.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.206 
       Mackay model           :  0.365 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.3738 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.286 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.067E+004
      Log Koc:  4.028 

 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 = 2.633 (BCF = 429.6)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.779E+008  hours   (7.411E+006 days)
    Half-Life from Model Lake :  1.94E+009  hours   (8.084E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       3.17e-005       3.45         1000       
   Water     8.01            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  5.31            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

    Click to predict properties on the Chemicalize site


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