ChemSpider 2D Image | 2-Amino-4-(4-benzyloxy-phenyl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile | C26H18N2O4

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

  • Molecular FormulaC26H18N2O4
  • Average mass422.432 Da
  • Monoisotopic mass422.126648 Da
  • ChemSpider ID2379140

More details:

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

2-Amino-4-(4-benzyloxy-phenyl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile
2-Amino-4-[4-(benzyloxy)phenyl]-5-oxo-4H,5H-pyrano[3,2-c]chromen-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-4-[4-(benzyloxy)phenyl]-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile [ACD/IUPAC Name]
2-Amino-4-[4-(benzyloxy)phényl]-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-5-oxo-4-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
2-amino-5-oxo-4-(4-phenylmethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile
2-amino-5-oxo-4-[4-(phenylmethoxy)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile
304876-87-7 [RN]

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

A0508/0023599 [DBID]
BAS 01107801 [DBID]
ChemDiv1_010794 [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: 724.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.8±3.0 kJ/mol
    Flash Point: 391.8±32.9 °C
    Index of Refraction: 1.706
    Molar Refractivity: 116.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.24
    ACD/LogD (pH 5.5): 4.43
    ACD/BCF (pH 5.5): 1377.08
    ACD/KOC (pH 5.5): 6136.48
    ACD/LogD (pH 7.4): 4.43
    ACD/BCF (pH 7.4): 1383.11
    ACD/KOC (pH 7.4): 6163.35
    Polar Surface Area: 95 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 71.2±5.0 dyne/cm
    Molar Volume: 300.4±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-014  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  12.42
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.744 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 :   1.29E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.061E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -12.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1488
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2283  (months      )
   Biowin4 (Primary Survey Model) :   3.4490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1421
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0051
 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):  1.69E-009 Pa (1.27E-011 mm Hg)
  Log Koa (Koawin est  ): 15.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+003 
       Octanol/air (Koa) model:  1.51E+003 
   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 = 110.3104 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.164 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
   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    :  7.64E+004
      Log Koc:  4.883 

 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 = 2.001 (BCF = 100.2)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.328E+010  hours   (3.887E+009 days)
    Half-Life from Model Lake : 1.018E+012  hours   (4.24E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       0.0065          1.08         1000       
   Water     10.3            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.906           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement