ChemSpider 2D Image | N-(1,3-Benzodioxol-5-ylmethyl)-2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide | C20H17NO6

N-(1,3-Benzodioxol-5-ylmethyl)-2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

  • Molecular FormulaC20H17NO6
  • Average mass367.352 Da
  • Monoisotopic mass367.105591 Da
  • ChemSpider ID4857506

More details:

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

2H-1-Benzopyran-3-acetamide, N-(1,3-benzodioxol-5-ylmethyl)-7-hydroxy-4-methyl-2-oxo- [ACD/Index Name]
N-(1,3-Benzodioxol-5-ylmethyl)-2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylméthyl)-2-(7-hydroxy-4-méthyl-2-oxo-2H-chromén-3-yl)acétamide [French] [ACD/IUPAC Name]
853897-33-3 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
N-(1,3-benzodioxol-5-ylmethyl)-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
N-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
N-Benzo[1,3]dioxol-5-ylmethyl-2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-acetamide

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

ZINC04085419 [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: 681.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.6±3.0 kJ/mol
    Flash Point: 365.8±31.5 °C
    Index of Refraction: 1.637
    Molar Refractivity: 94.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 66.22
    ACD/KOC (pH 5.5): 699.16
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 50.15
    ACD/KOC (pH 7.4): 529.50
    Polar Surface Area: 94 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 58.6±3.0 dyne/cm
    Molar Volume: 263.4±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-014  (Modified Grain method)
    Subcooled liquid VP: 5.88E-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):  2673
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29795 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Phenols
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.91E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.930E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -15.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3781
   Biowin2 (Non-Linear Model)     :   0.1999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5124  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7723  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3190
   Biowin6 (MITI Non-Linear Model):   0.0515
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6482
 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):  7.84E-010 Pa (5.88E-012 mm Hg)
  Log Koa (Koawin est  ): 16.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E+003 
       Octanol/air (Koa) model:  6.44E+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 = 354.8961 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.700 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    98.364998 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     16.777 Min
   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    :  354.8
      Log Koc:  2.550 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  8.91E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.259E+014  hours   (5.248E+012 days)
    Half-Life from Model Lake : 1.374E+015  hours   (5.725E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       3.09e-005       0.202        1000       
   Water     40.9            900          1000       
   Soil      59              1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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