ChemSpider 2D Image | N-(2-Furylmethyl)-8-methoxy-2-oxo-2H-chromene-3-carboxamide | C16H13NO5

N-(2-Furylmethyl)-8-methoxy-2-oxo-2H-chromene-3-carboxamide

  • Molecular FormulaC16H13NO5
  • Average mass299.278 Da
  • Monoisotopic mass299.079376 Da
  • ChemSpider ID724607

More details:

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

2H-1-Benzopyran-3-carboxamide, N-(2-furanylmethyl)-8-methoxy-2-oxo- [ACD/Index Name]
N-(2-Furylmethyl)-8-methoxy-2-oxo-2H-chromen-3-carboxamid [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-8-methoxy-2-oxo-2H-chromene-3-carboxamide [ACD/IUPAC Name]
N-(2-Furylméthyl)-8-méthoxy-2-oxo-2H-chromène-3-carboxamide [French] [ACD/IUPAC Name]
[388609-29-8] [RN]
388609-29-8 [RN]
8-Methoxy-2-oxo-2H-chromene-3-carboxylic acid (furan-2-ylmethyl)-amide
AC1LGZJR
AGN-PC-0JWOGP
MFCD01933653
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15364218 [DBID]
MLS000683730 [DBID]
SMR000272344 [DBID]
ZINC00351798 [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: 600.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 316.9±31.5 °C
    Index of Refraction: 1.599
    Molar Refractivity: 76.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.39
    ACD/LogD (pH 5.5): 1.58
    ACD/BCF (pH 5.5): 9.41
    ACD/KOC (pH 5.5): 173.15
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 9.41
    ACD/KOC (pH 7.4): 173.14
    Polar Surface Area: 78 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 222.7±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-010  (Modified Grain method)
    Subcooled liquid VP: 2.14E-008 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):  1174
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  991.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.95E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.876E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -12.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1213
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5657  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9275  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4876
   Biowin6 (MITI Non-Linear Model):   0.3067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1149
 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):  2.85E-006 Pa (2.14E-008 mm Hg)
  Log Koa (Koawin est  ): 13.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05 
       Octanol/air (Koa) model:  13.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.2904 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.942 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): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2617
      Log Koc:  3.418 

 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 = 0.223 (BCF = 1.671)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.95E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.457E+011  hours   (6.072E+009 days)
    Half-Life from Model Lake :  1.59E+012  hours   (6.624E+010 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       5.15e-006       1.65         1000       
   Water     38              900          1000       
   Soil      61.9            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

    Click to predict properties on the Chemicalize site


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