ChemSpider 2D Image | (4R)-2-Amino-7-methyl-5-oxo-4-(3-pyridinyl)-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile | C15H11N3O3

(4R)-2-Amino-7-methyl-5-oxo-4-(3-pyridinyl)-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile

  • Molecular FormulaC15H11N3O3
  • Average mass281.266 Da
  • Monoisotopic mass281.080048 Da
  • ChemSpider ID686343

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4R)-2-Amino-7-methyl-5-oxo-4-(3-pyridinyl)-4H,5H-pyrano[4,3-b]pyran-3-carbonitril [German] [ACD/IUPAC Name]
(4R)-2-Amino-7-methyl-5-oxo-4-(3-pyridinyl)-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile [ACD/IUPAC Name]
(4R)-2-Amino-7-méthyl-5-oxo-4-(3-pyridinyl)-4H,5H-pyrano[4,3-b]pyrane-3-carbonitrile [French] [ACD/IUPAC Name]
4H,5H-Pyrano[4,3-b]pyran-3-carbonitrile, 2-amino-7-methyl-5-oxo-4-(3-pyridinyl)-, (4R)- [ACD/Index Name]

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

ZINC00281034 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 608.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 321.5±31.5 °C
Index of Refraction: 1.662
Molar Refractivity: 72.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.21
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.89
ACD/KOC (pH 5.5): 53.42
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 2.09
ACD/KOC (pH 7.4): 59.05
Polar Surface Area: 98 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 70.4±5.0 dyne/cm
Molar Volume: 196.0±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) =  -0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-009  (Modified Grain method)
    Subcooled liquid VP: 8.71E-008 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):  1e+006
       log Kow used: -0.68 (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:
       Acrylates
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.219E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.68  (KowWin est)
  Log Kaw used:  -10.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8014
   Biowin2 (Non-Linear Model)     :   0.9874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3622  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5520  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3217
   Biowin6 (MITI Non-Linear Model):   0.0486
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9529
 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):  1.16E-005 Pa (8.71E-008 mm Hg)
  Log Koa (Koawin est  ): 10.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.258 
       Octanol/air (Koa) model:  0.00512 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.29 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.2638 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.956 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): 0.929 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  381.2
      Log Koc:  2.581 

 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: -0.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.008E+009  hours   (1.67E+008 days)
    Half-Life from Model Lake : 4.372E+010  hours   (1.822E+009 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       5.01e-005       0.565        1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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