ChemSpider 2D Image | N-[2-(4-Methoxyphenyl)ethyl]-2-(3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl)acetamide | C25H25NO5

N-[2-(4-Methoxyphenyl)ethyl]-2-(3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl)acetamide

  • Molecular FormulaC25H25NO5
  • Average mass419.470 Da
  • Monoisotopic mass419.173279 Da
  • ChemSpider ID4148850

More details:

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

7H-Furo[2,3-f][1]benzopyran-8-acetamide, N-[2-(4-methoxyphenyl)ethyl]-3,4,9-trimethyl-7-oxo- [ACD/Index Name]
N-[2-(4-Methoxyphenyl)ethyl]-2-(3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl)acetamid [German] [ACD/IUPAC Name]
N-[2-(4-Methoxyphenyl)ethyl]-2-(3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl)acetamide [ACD/IUPAC Name]
N-[2-(4-Méthoxyphényl)éthyl]-2-(3,4,9-triméthyl-7-oxo-7H-furo[2,3-f]chromén-8-yl)acétamide [French] [ACD/IUPAC Name]
853901-43-6 [RN]
AC1NLYDT
AGN-PC-0LKBUT
AKOS001891950
CHEMBL1609947
D146-0321
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00116587-01 [DBID]
ZINC04089959 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 674.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.0±3.0 kJ/mol
    Flash Point: 361.6±31.5 °C
    Index of Refraction: 1.600
    Molar Refractivity: 117.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.98
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 834.71
    ACD/KOC (pH 5.5): 4293.74
    ACD/LogD (pH 7.4): 4.15
    ACD/BCF (pH 7.4): 834.71
    ACD/KOC (pH 7.4): 4293.74
    Polar Surface Area: 78 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 343.8±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.08E-014  (Modified Grain method)
    Subcooled liquid VP: 2.37E-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):  0.9563
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0438 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.68E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.932E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -10.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7714
   Biowin2 (Non-Linear Model)     :   0.9615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2165  (months      )
   Biowin4 (Primary Survey Model) :   3.6758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2213
   Biowin6 (MITI Non-Linear Model):   0.0244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5560
 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):  3.16E-009 Pa (2.37E-011 mm Hg)
  Log Koa (Koawin est  ): 14.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  949 
       Octanol/air (Koa) model:  56.6 
   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 = 337.3629 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.827 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    40.625000 E-17 cm3/molecule-sec
      Half-Life =     0.028 Days (at 7E11 mol/cm3)
      Half-Life =     40.621 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    :  9807
      Log Koc:  3.992 

 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 = 2.351 (BCF = 224.6)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  9.68E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.239E+009  hours   (5.162E+007 days)
    Half-Life from Model Lake : 1.351E+010  hours   (5.631E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.00977         0.358        1000       
   Water     13.3            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  3.61            1.3e+004     0          
     Persistence Time: 1.7e+003 hr

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