ChemSpider 2D Image | N-(1,3-Benzodioxol-5-ylmethyl)-N-(2-furylmethyl)-2-oxo-2H-chromene-3-carboxamide | C23H17NO6

N-(1,3-Benzodioxol-5-ylmethyl)-N-(2-furylmethyl)-2-oxo-2H-chromene-3-carboxamide

  • Molecular FormulaC23H17NO6
  • Average mass403.384 Da
  • Monoisotopic mass403.105591 Da
  • ChemSpider ID565650

More details:

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

2H-1-Benzopyran-3-carboxamide, N-(1,3-benzodioxol-5-ylmethyl)-N-(2-furanylmethyl)-2-oxo- [ACD/Index Name]
N-(1,3-Benzodioxol-5-ylmethyl)-N-(2-furylmethyl)-2-oxo-2H-chromen-3-carboxamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-N-(2-furylmethyl)-2-oxo-2H-chromene-3-carboxamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylméthyl)-N-(2-furylméthyl)-2-oxo-2H-chromène-3-carboxamide [French] [ACD/IUPAC Name]

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

ASN 06482468 [DBID]
MLS000032779 [DBID]
SMR000006793 [DBID]
ZINC01330155 [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: 668.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 358.1±31.5 °C
Index of Refraction: 1.655
Molar Refractivity: 104.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.63
ACD/KOC (pH 5.5): 883.17
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.63
ACD/KOC (pH 7.4): 883.17
Polar Surface Area: 78 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 63.0±3.0 dyne/cm
Molar Volume: 285.5±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.44E-013  (Modified Grain method)
    Subcooled liquid VP: 2.14E-010 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):  6.588
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27359 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.994E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -15.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2037
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2775  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8544  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3696
   Biowin6 (MITI Non-Linear Model):   0.1273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3664
 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-008 Pa (2.14E-010 mm Hg)
  Log Koa (Koawin est  ): 18.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  105 
       Octanol/air (Koa) model:  3.13E+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 = 184.2399 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.697 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    :  5.873E+004
      Log Koc:  4.769 

 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 = 1.686 (BCF = 48.53)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.859E+013  hours   (2.025E+012 days)
    Half-Life from Model Lake : 5.301E+014  hours   (2.209E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       1.29e-006       1.26         1000       
   Water     12.5            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.356           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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