ChemSpider 2D Image | 8-Allyl-2-oxo-N-{4-[(E)-phenyldiazenyl]phenyl}-2H-chromene-3-carboxamide | C25H19N3O3

8-Allyl-2-oxo-N-{4-[(E)-phenyldiazenyl]phenyl}-2H-chromene-3-carboxamide

  • Molecular FormulaC25H19N3O3
  • Average mass409.437 Da
  • Monoisotopic mass409.142639 Da
  • ChemSpider ID2380576

  • Double-bond stereo - Double-bond stereo

More details:

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

2H-1-Benzopyran-3-carboxamide, 2-oxo-N-[4-[(E)-2-phenyldiazenyl]phenyl]-8-(2-propen-1-yl)- [ACD/Index Name]
8-Allyl-2-oxo-N-{4-[(E)-phenyldiazenyl]phenyl}-2H-chromen-3-carboxamid [German] [ACD/IUPAC Name]
8-Allyl-2-oxo-N-{4-[(E)-phenyldiazenyl]phenyl}-2H-chromene-3-carboxamide [ACD/IUPAC Name]
8-Allyl-2-oxo-N-{4-[(E)-phényldiazényl]phényl}-2H-chromène-3-carboxamide [French] [ACD/IUPAC Name]
(2-oxo-8-prop-2-enylchromen-3-yl)-N-[4-(phenyldiazenyl)phenyl]carboxamide
(E)-8-allyl-2-oxo-N-(4-(phenyldiazenyl)phenyl)-2H-chromene-3-carboxamide
2-OXO-N-[4-[(E)-PHENYLDIAZENYL]PHENYL]-8-PROP-2-ENYLCHROMENE-3-CARBOXAMIDE
2-oxo-N-{4-[(E)-phenyldiazenyl]phenyl}-8-(prop-2-en-1-yl)-2H-chromene-3-carboxamide
325803-84-7 [RN]
8-Allyl-2-oxo-2H-chromene-3-carboxylic acid (4-phenylazo-phenyl)-amide

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

BAS 01178568 [DBID]
ZINC04537264 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 679.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.7±3.0 kJ/mol
    Flash Point: 364.6±31.5 °C
    Index of Refraction: 1.633
    Molar Refractivity: 119.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.14
    ACD/LogD (pH 5.5): 5.27
    ACD/BCF (pH 5.5): 5966.28
    ACD/KOC (pH 5.5): 17548.51
    ACD/LogD (pH 7.4): 5.27
    ACD/BCF (pH 7.4): 5965.64
    ACD/KOC (pH 7.4): 17546.62
    Polar Surface Area: 80 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 48.2±7.0 dyne/cm
    Molar Volume: 335.0±7.0 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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-014  (Modified Grain method)
    Subcooled liquid VP: 7.78E-012 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):  0.02684
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0066762 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.609E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -13.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8779
   Biowin2 (Non-Linear Model)     :   0.1326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0271  (months      )
   Biowin4 (Primary Survey Model) :   3.5750  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0138
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9028
 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):  1.04E-009 Pa (7.78E-012 mm Hg)
  Log Koa (Koawin est  ): 18.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.89E+003 
       Octanol/air (Koa) model:  9.27E+005 
   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 =  58.9021 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.179 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 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    :  5.575E+004
      Log Koc:  4.746 

 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 = 1.000 (BCF = 10)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.17E+011  hours   (3.404E+010 days)
    Half-Life from Model Lake : 8.913E+012  hours   (3.714E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.00108         2.86         1000       
   Water     4.72            1.44e+003    1000       
   Soil      65.1            2.88e+003    1000       
   Sediment  30.1            1.3e+004     0          
     Persistence Time: 3.98e+003 hr

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