ChemSpider 2D Image | 2-Amino-4-(2-furyl)-5-methyl-6-phenylnicotinonitrile | C17H13N3O

2-Amino-4-(2-furyl)-5-methyl-6-phenylnicotinonitrile

  • Molecular FormulaC17H13N3O
  • Average mass275.305 Da
  • Monoisotopic mass275.105865 Da
  • ChemSpider ID576583

More details:

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

2-Amino-4-(2-furyl)-5-methyl-6-phenylnicotinonitril [German] [ACD/IUPAC Name]
2-Amino-4-(2-furyl)-5-methyl-6-phenylnicotinonitrile [ACD/IUPAC Name]
2-Amino-4-(2-furyl)-5-méthyl-6-phénylnicotinonitrile [French] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 2-amino-4-(2-furanyl)-5-methyl-6-phenyl- [ACD/Index Name]
177937-81-4 [RN]
2-amino-4-(2-furyl)-5-methyl-6-phenyl-nicotinonitrile
2-Amino-4-(furan-2-yl)-5-methyl-6-phenylnicotinonitrile
2-amino-4-(furan-2-yl)-5-methyl-6-phenylpyridine-3-carbonitrile
WAY-325485

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

ChemDiv2_004689 [DBID]
MLS000080377 [DBID]
SMR000035577 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 456.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 229.7±28.7 °C
    Index of Refraction: 1.664
    Molar Refractivity: 79.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 245.79
    ACD/KOC (pH 5.5): 1786.46
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 247.32
    ACD/KOC (pH 7.4): 1797.59
    Polar Surface Area: 76 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 68.1±5.0 dyne/cm
    Molar Volume: 213.8±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-009  (Modified Grain method)
    Subcooled liquid VP: 1.63E-007 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):  3.084
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  138.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.866E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -11.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7179
   Biowin2 (Non-Linear Model)     :   0.9292
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1064  (months      )
   Biowin4 (Primary Survey Model) :   3.1946  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1192
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2823
 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):  2.17E-005 Pa (1.63E-007 mm Hg)
  Log Koa (Koawin est  ): 15.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.138 
       Octanol/air (Koa) model:  452 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.833 
       Mackay model           :  0.917 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.8144 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.893 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.875 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.614E+004
      Log Koc:  4.558 

 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 = 2.435 (BCF = 272.5)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.227E+009  hours   (2.595E+008 days)
    Half-Life from Model Lake : 6.793E+010  hours   (2.831E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       5.89e-006       3.78         1000       
   Water     8.4             1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.99            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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