ChemSpider 2D Image | 4H-pyrano[3,2-c]pyridine-3-carbonitrile, 2-amino-5-hydroxy-7-methyl-4-(1-methylnonyl)- | C20H29N3O2

4H-pyrano[3,2-c]pyridine-3-carbonitrile, 2-amino-5-hydroxy-7-methyl-4-(1-methylnonyl)-

  • Molecular FormulaC20H29N3O2
  • Average mass343.463 Da
  • Monoisotopic mass343.225983 Da
  • ChemSpider ID4072722

More details:






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

2-Amino-4-(2-decanyl)-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridin-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-4-(2-decanyl)-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile [ACD/IUPAC Name]
2-Amino-4-(2-décanyl)-7-méthyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile [French] [ACD/IUPAC Name]
4H-Pyrano[3,2-c]pyridine-3-carbonitrile, 2-amino-5,6-dihydro-7-methyl-4-(1-methylnonyl)-5-oxo- [ACD/Index Name]
4H-pyrano[3,2-c]pyridine-3-carbonitrile, 2-amino-5-hydroxy-7-methyl-4-(1-methylnonyl)-
2-amino-4-(decan-2-yl)-5-hydroxy-7-methyl-4H-pyrano[3,2-c]pyridine-3-carbonitrile
2-amino-4-decan-2-yl-7-methyl-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile
836634-66-3 [RN]
C20H29N3O2

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

Density: 1.1±0.1 g/cm3
Boiling Point: 582.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 306.2±30.1 °C
Index of Refraction: 1.550
Molar Refractivity: 98.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 477.27
ACD/KOC (pH 5.5): 2873.24
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 479.80
ACD/KOC (pH 7.4): 2888.47
Polar Surface Area: 88 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 46.6±5.0 dyne/cm
Molar Volume: 308.3±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-011  (Modified Grain method)
    Subcooled liquid VP: 3.57E-009 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):  2.946
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5716.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.528E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -10.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0161
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6177  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7950  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2385
   Biowin6 (MITI Non-Linear Model):   0.0219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3862
 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):  4.76E-007 Pa (3.57E-009 mm Hg)
  Log Koa (Koawin est  ): 13.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.3 
       Octanol/air (Koa) model:  17.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.3289 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.143 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.279373 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.141 Min
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8959
      Log Koc:  3.952 

 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 = 2.092 (BCF = 123.7)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.432E+008  hours   (3.097E+007 days)
    Half-Life from Model Lake : 8.108E+009  hours   (3.378E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.00351         0.594        1000       
   Water     12.3            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  1.21            8.1e+003     0          
     Persistence Time: 1.69e+003 hr




                    

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