ChemSpider 2D Image | 2-(7,8-Dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-phenylethyl)acetamide | C22H23NO5

2-(7,8-Dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-phenylethyl)acetamide

  • Molecular FormulaC22H23NO5
  • Average mass381.422 Da
  • Monoisotopic mass381.157623 Da
  • ChemSpider ID4054327

More details:

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

2-(7,8-Dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-phenylethyl)acetamid [German] [ACD/IUPAC Name]
2-(7,8-Dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-phenylethyl)acetamide [ACD/IUPAC Name]
2-(7,8-Diméthoxy-4-méthyl-2-oxo-2H-chromén-3-yl)-N-(2-phényléthyl)acétamide [French] [ACD/IUPAC Name]
2H-1-Benzopyran-3-acetamide, 7,8-dimethoxy-4-methyl-2-oxo-N-(2-phenylethyl)- [ACD/Index Name]
2-(7,8-Dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-phenethyl-acetamide
2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(2-phenylethyl)acetamide
853898-15-4 [RN]
D144-1028

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

NCGC00116192-01 [DBID]
ZINC04089715 [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: 627.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 333.5±31.5 °C
    Index of Refraction: 1.571
    Molar Refractivity: 104.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 190.45
    ACD/KOC (pH 5.5): 1490.97
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 190.45
    ACD/KOC (pH 7.4): 1490.97
    Polar Surface Area: 74 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 318.3±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.64E-013  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  12.73
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1904 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.012E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -13.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3969
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2732  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8224  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5401
   Biowin6 (MITI Non-Linear Model):   0.2943
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0377
 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):  2.92E-008 Pa (2.19E-010 mm Hg)
  Log Koa (Koawin est  ): 15.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  103 
       Octanol/air (Koa) model:  2.34E+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 =  75.2357 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.706 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    :  1.973E+004
      Log Koc:  4.295 

 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 = 1.550 (BCF = 35.51)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.368E+011  hours   (2.237E+010 days)
    Half-Life from Model Lake : 5.856E+012  hours   (2.44E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.000112        0.284        1000       
   Water     13.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.253           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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