ChemSpider 2D Image | 2-Amino-4-cyclohex-3-enyl-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile | C19H16N2O3

2-Amino-4-cyclohex-3-enyl-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile

  • Molecular FormulaC19H16N2O3
  • Average mass320.342 Da
  • Monoisotopic mass320.116089 Da
  • ChemSpider ID2130441

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

2-Amino-4-(3-cyclohexen-1-yl)-5-oxo-4H,5H-pyrano[3,2-c]chromen-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-4-(3-cyclohexen-1-yl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile [ACD/IUPAC Name]
2-Amino-4-(3-cyclohexén-1-yl)-5-oxo-4H,5H-pyrano[3,2-c]chromène-3-carbonitrile [French] [ACD/IUPAC Name]
2-amino-4-(cyclohex-3-en-1-yl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile
2-Amino-4-cyclohex-3-enyl-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile
4H,5H-Pyrano[3,2-c][1]benzopyran-3-carbonitrile, 2-amino-4-(3-cyclohexen-1-yl)-5-oxo- [ACD/Index Name]
(4S)-2-amino-4-[(1S)-cyclohex-3-en-1-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
275360-68-4 [RN]
2-amino-4-(cyclohex-3-en-1-yl)-5-oxo-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile
2-amino-4-cyclohex-3-en-1-yl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2182/0091693 [DBID]
AE-848/37125075 [DBID]
BAS 00865553 [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: 611.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.8±3.0 kJ/mol
    Flash Point: 323.5±31.5 °C
    Index of Refraction: 1.666
    Molar Refractivity: 86.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 98.49
    ACD/KOC (pH 5.5): 928.41
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 99.08
    ACD/KOC (pH 7.4): 933.99
    Polar Surface Area: 85 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 65.2±5.0 dyne/cm
    Molar Volume: 233.3±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-010  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  338.1
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5207.4 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 :   7.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.322E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -8.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8827
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5648  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5828  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3386
   Biowin6 (MITI Non-Linear Model):   0.0309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1181
 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):  1.67E-006 Pa (1.25E-008 mm Hg)
  Log Koa (Koawin est  ): 11.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8 
       Octanol/air (Koa) model:  0.0307 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.711 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.0576 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.930 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    33.706875 E-17 cm3/molecule-sec
      Half-Life =     0.034 Days (at 7E11 mol/cm3)
      Half-Life =     48.959 Min
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2668
      Log Koc:  3.426 

 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 = 1.269 (BCF = 18.56)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  7.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.474E+007  hours   (6.141E+005 days)
    Half-Life from Model Lake : 1.608E+008  hours   (6.699E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.0187          0.567        1000       
   Water     20.1            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.184           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


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