ChemSpider 2D Image | 2-Amino-4-(1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile | C17H12N2O5

2-Amino-4-(1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile

  • Molecular FormulaC17H12N2O5
  • Average mass324.288 Da
  • Monoisotopic mass324.074615 Da
  • ChemSpider ID2377034

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

2-Amino-4-(1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-4-(1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile [ACD/IUPAC Name]
2-Amino-4-(1,3-benzodioxol-5-yl)-7-méthyl-5-oxo-4H,5H-pyrano[4,3-b]pyrane-3-carbonitrile [French] [ACD/IUPAC Name]
4H,5H-Pyrano[4,3-b]pyran-3-carbonitrile, 2-amino-4-(1,3-benzodioxol-5-yl)-7-methyl-5-oxo- [ACD/Index Name]
(4S)-2-amino-4-(1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
2-amino-4-(1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
315246-09-4 [RN]
4-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-2-amino-7-methyl-5-oxo-4H-pyrano[3,2-c]py ran-3-carbonitrile
AC1MK30S
AGN-PC-0JUTW9
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36876018 [DBID]
BAS 00989728 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 624.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.5±3.0 kJ/mol
    Flash Point: 331.5±31.5 °C
    Index of Refraction: 1.688
    Molar Refractivity: 80.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.15
    ACD/LogD (pH 5.5): 1.27
    ACD/BCF (pH 5.5): 5.40
    ACD/KOC (pH 5.5): 116.35
    ACD/LogD (pH 7.4): 1.27
    ACD/BCF (pH 7.4): 5.42
    ACD/KOC (pH 7.4): 116.66
    Polar Surface Area: 104 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 73.4±5.0 dyne/cm
    Molar Volume: 211.9±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) =  -0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.48E-011  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  2.425e+005
       log Kow used: -0.81 (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 :   3.50E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.492E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.81  (KowWin est)
  Log Kaw used:  -8.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1861
   Biowin2 (Non-Linear Model)     :   0.1139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5388  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5577  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2578
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0408
 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):  1.39E-006 Pa (1.04E-008 mm Hg)
  Log Koa (Koawin est  ): 8.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16 
       Octanol/air (Koa) model:  2.65E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.00212 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 407.1616 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.914 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.919373 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.574 Min
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.012E+007  hours   (1.255E+006 days)
    Half-Life from Model Lake : 3.286E+008  hours   (1.369E+007 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       0.0177          0.314        1000       
   Water     51.3            900          1000       
   Soil      48.5            1.8e+003     1000       
   Sediment  0.0987          8.1e+003     0          
     Persistence Time: 672 hr

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