ChemSpider 2D Image | 6-Hexyl-7-hydroxy-N-(2-methoxyphenyl)-2-oxo-2H-chromene-3-carboxamide | C23H25NO5

6-Hexyl-7-hydroxy-N-(2-methoxyphenyl)-2-oxo-2H-chromene-3-carboxamide

  • Molecular FormulaC23H25NO5
  • Average mass395.448 Da
  • Monoisotopic mass395.173279 Da
  • ChemSpider ID4619406

More details:

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

2H-1-Benzopyran-3-carboxamide, 6-hexyl-7-hydroxy-N-(2-methoxyphenyl)-2-oxo- [ACD/Index Name]
6-Hexyl-7-hydroxy-N-(2-methoxyphenyl)-2-oxo-2H-chromen-3-carboxamid [German] [ACD/IUPAC Name]
6-Hexyl-7-hydroxy-N-(2-methoxyphenyl)-2-oxo-2H-chromene-3-carboxamide [ACD/IUPAC Name]
6-Hexyl-7-hydroxy-N-(2-méthoxyphényl)-2-oxo-2H-chromène-3-carboxamide [French] [ACD/IUPAC Name]
333772-83-1 [RN]
6-hexyl-7-hydroxy-2-keto-N-(2-methoxyphenyl)chromene-3-carboxamide
6-Hexyl-7-hydroxy-2-oxo-2H-chromene-3-carboxylic acid (2-methoxy-phenyl)-amide
6-hexyl-7-hydroxy-N-(2-methoxyphenyl)-2-oxochromene-3-carboxamide

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

BAS 01019342 [DBID]
MLS000553529 [DBID]
SMR000171774 [DBID]
ZINC02269435 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 647.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.9±3.0 kJ/mol
    Flash Point: 345.4±31.5 °C
    Index of Refraction: 1.617
    Molar Refractivity: 110.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.89
    ACD/LogD (pH 5.5): 5.23
    ACD/BCF (pH 5.5): 5590.32
    ACD/KOC (pH 5.5): 16736.76
    ACD/LogD (pH 7.4): 5.15
    ACD/BCF (pH 7.4): 4620.14
    ACD/KOC (pH 7.4): 13832.13
    Polar Surface Area: 85 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 56.0±3.0 dyne/cm
    Molar Volume: 315.0±3.0 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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-015  (Modified Grain method)
    Subcooled liquid VP: 1.88E-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):  6.079
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.99622 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.509E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -15.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3544
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6330  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0289  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4638
   Biowin6 (MITI Non-Linear Model):   0.2033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4420
 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):  2.51E-010 Pa (1.88E-012 mm Hg)
  Log Koa (Koawin est  ): 19.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+004 
       Octanol/air (Koa) model:  4.43E+006 
   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 =  94.5879 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.357 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  3.486E+004
      Log Koc:  4.542 

 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 = 2.285 (BCF = 192.6)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.13E+014  hours   (4.71E+012 days)
    Half-Life from Model Lake : 1.233E+015  hours   (5.138E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       6.59e-005       2.25         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.98            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


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