Found 296 results

Search term: MF = 'C_{19}H_{12}N_{2}O_{4}'
ChemSpider 2D Image | 2-Amino-4-(3-hydroxyphenyl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile | C19H12N2O4

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

  • Molecular FormulaC19H12N2O4
  • Average mass332.310 Da
  • Monoisotopic mass332.079712 Da
  • ChemSpider ID2108875

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

2-Amino-4-(3-hydroxyphenyl)-5-oxo-4H,5H-pyrano[3,2-c]chromen-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-4-(3-hydroxyphenyl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile [ACD/IUPAC Name]
2-Amino-4-(3-hydroxy-phenyl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile
2-Amino-4-(3-hydroxyphényl)-5-oxo-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-4-(3-hydroxyphenyl)-5-oxo- [ACD/Index Name]
(4S)-2-amino-4-(3-hydroxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
2-amino-4-(3-hydroxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
333341-17-6 [RN]
4-amino-6-(3-hydroxyphenyl)-8-oxo-3,9-dioxatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),4,11,13-pentaene-5-carbonitrile
AC1MD55T
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/36646048 [DBID]
BAS 00758848 [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: 696.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.6±3.0 kJ/mol
    Flash Point: 374.9±31.5 °C
    Index of Refraction: 1.739
    Molar Refractivity: 87.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.93
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 60.32
    ACD/KOC (pH 5.5): 653.91
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 60.26
    ACD/KOC (pH 7.4): 653.24
    Polar Surface Area: 106 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 83.5±5.0 dyne/cm
    Molar Volume: 216.9±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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-013  (Modified Grain method)
    Subcooled liquid VP: 9.91E-011 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):  1.457e+004
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.649e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.456E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -13.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0475
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5199  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2939
   Biowin6 (MITI Non-Linear Model):   0.0445
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1639
 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):  1.32E-008 Pa (9.91E-011 mm Hg)
  Log Koa (Koawin est  ): 15.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  227 
       Octanol/air (Koa) model:  372 
   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 = 153.0985 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.838 Hrs
   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
   Reaction With Nitrate Radicals May Be Important!
   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    :  4322
      Log Koc:  3.636 

 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 = 0.254 (BCF = 1.794)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.798E+012  hours   (1.583E+011 days)
    Half-Life from Model Lake : 4.144E+013  hours   (1.726E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  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       4.93e-005       0.913        1000       
   Water     37.4            900          1000       
   Soil      62.5            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


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