ChemSpider 2D Image | 2-Amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile | C22H18N2O6

2-Amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile

  • Molecular FormulaC22H18N2O6
  • Average mass406.388 Da
  • Monoisotopic mass406.116486 Da
  • ChemSpider ID2379216

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

2-Amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H,5H-pyrano[3,2-c]chromen-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile [ACD/IUPAC Name]
2-Amino-5-oxo-4-(3,4,5-triméthoxyphényl)-4H,5H-pyrano[3,2-c]chromène-3-carbonitrile [French] [ACD/IUPAC Name]
4H,5H-Pyrano[3,2-c][1]benzopyran-3-carbonitrile, 2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
293329-72-3 [RN]
2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile
2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H,5H-pyrano[3,2-c]chromen-3-yl cyanide
2-Amino-5-oxo-4-(3,4,5-trimethoxy-phenyl)-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile
2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile
AC1MISEV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1982/0083353 [DBID]
AK-777/36840043 [DBID]
BAS 01108360 [DBID]
CDS1_002076 [DBID]
ChemDiv1_014812 [DBID]
ChemDivAM_000681 [DBID]
DivK1c_003116 [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: 674.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.0±3.0 kJ/mol
    Flash Point: 361.4±31.5 °C
    Index of Refraction: 1.657
    Molar Refractivity: 104.9±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 55.81
    ACD/KOC (pH 5.5): 618.68
    ACD/LogD (pH 7.4): 2.60
    ACD/BCF (pH 7.4): 56.00
    ACD/KOC (pH 7.4): 620.79
    Polar Surface Area: 113 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 67.1±5.0 dyne/cm
    Molar Volume: 285.2±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-013  (Modified Grain method)
    Subcooled liquid VP: 1.17E-010 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):  1378
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  739.16 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 :   5.59E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.381E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -13.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2921
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1255  (months      )
   Biowin4 (Primary Survey Model) :   3.6215  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5797
   Biowin6 (MITI Non-Linear Model):   0.1291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5694
 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):  1.56E-008 Pa (1.17E-010 mm Hg)
  Log Koa (Koawin est  ): 14.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  192 
       Octanol/air (Koa) model:  182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 274.4888 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.056 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.706875 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.007 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4409
      Log Koc:  3.644 

 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 = 0.247 (BCF = 1.766)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  5.59E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.111E+012  hours   (8.798E+010 days)
    Half-Life from Model Lake : 2.303E+013  hours   (9.597E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       7.39e-005       0.638        1000       
   Water     39.9            1.44e+003    1000       
   Soil      60              2.88e+003    1000       
   Sediment  0.0909          1.3e+004     0          
     Persistence Time: 1.36e+003 hr

    Click to predict properties on the Chemicalize site


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