Found 1697 results

Search term: MF = 'C_{24}H_{23}NO_{6}'
ChemSpider 2D Image | N-(3,4-Dimethoxybenzyl)-2-(3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetamide | C24H23NO6

N-(3,4-Dimethoxybenzyl)-2-(3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetamide

  • Molecular FormulaC24H23NO6
  • Average mass421.443 Da
  • Monoisotopic mass421.152527 Da
  • ChemSpider ID2255748

More details:

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

7H-Furo[3,2-g][1]benzopyran-6-acetamide, N-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethyl-7-oxo- [ACD/Index Name]
N-(3,4-Dimethoxybenzyl)-2-(3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethoxybenzyl)-2-(3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetamide [ACD/IUPAC Name]
N-(3,4-Diméthoxybenzyl)-2-(3,5-diméthyl-7-oxo-7H-furo[3,2-g]chromén-6-yl)acétamide [French] [ACD/IUPAC Name]
853901-12-9 [RN]
D146-0287
N-(3,4-Dimethoxy-benzyl)-2-(3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)-acetamide
N-[(3,4-dimethoxyphenyl)methyl]-2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide

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

NCGC00116545-01 [DBID]
ZINC04085578 [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: 667.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.1±3.0 kJ/mol
    Flash Point: 357.5±31.5 °C
    Index of Refraction: 1.602
    Molar Refractivity: 114.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): 3.55
    ACD/BCF (pH 5.5): 295.55
    ACD/KOC (pH 5.5): 2042.16
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 295.56
    ACD/KOC (pH 7.4): 2042.16
    Polar Surface Area: 87 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 335.0±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-014  (Modified Grain method)
    Subcooled liquid VP: 1.03E-011 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):  2.201
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48125 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.611E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -14.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2497
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1627  (months      )
   Biowin4 (Primary Survey Model) :   3.7598  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4049
   Biowin6 (MITI Non-Linear Model):   0.0934
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3683
 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):  1.37E-009 Pa (1.03E-011 mm Hg)
  Log Koa (Koawin est  ): 17.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+003 
       Octanol/air (Koa) model:  1.15E+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 = 151.2829 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.848 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  1.043E+005
      Log Koc:  5.018 

 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 = 2.014 (BCF = 103.2)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.948E+012  hours   (2.895E+011 days)
    Half-Life from Model Lake : 7.579E+013  hours   (3.158E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.000137        0.262        1000       
   Water     9.26            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.838           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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