ChemSpider 2D Image | 2-[(3-Benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-(2,6-dimethylphenyl)acetamide | C28H27NO4

2-[(3-Benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-(2,6-dimethylphenyl)acetamide

  • Molecular FormulaC28H27NO4
  • Average mass441.518 Da
  • Monoisotopic mass441.194000 Da
  • ChemSpider ID1639993

More details:

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

2-[(3-Benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-(2,6-dimethylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(3-Benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-(2,6-dimethylphenyl)acetamide [ACD/IUPAC Name]
2-[(3-Benzyl-4,8-diméthyl-2-oxo-2H-chromén-7-yl)oxy]-N-(2,6-diméthylphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[4,8-dimethyl-2-oxo-3-(phenylmethyl)-2H-1-benzopyran-7-yl]oxy]-N-(2,6-dimethylphenyl)- [ACD/Index Name]
2-(3-Benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yloxy)-N-(2,6-dimethyl-phenyl)-acetamide
2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(2,6-dimethylphenyl)acetamide
2-[4,8-dimethyl-2-oxo-3-benzylchromen-7-yloxy]-N-(2,6-dimethylphenyl)acetamide
MFCD04212530

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

MLS000579555 [DBID]
SMR000198992 [DBID]
ZINC02840783 [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: 651.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.0±3.0 kJ/mol
    Flash Point: 347.9±31.5 °C
    Index of Refraction: 1.630
    Molar Refractivity: 128.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.55
    ACD/LogD (pH 5.5): 5.97
    ACD/BCF (pH 5.5): 20171.65
    ACD/KOC (pH 5.5): 41966.23
    ACD/LogD (pH 7.4): 5.97
    ACD/BCF (pH 7.4): 20174.84
    ACD/KOC (pH 7.4): 41972.87
    Polar Surface Area: 65 Å2
    Polarizability: 51.0±0.5 10-24cm3
    Surface Tension: 52.4±3.0 dyne/cm
    Molar Volume: 361.7±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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-015  (Modified Grain method)
    Subcooled liquid VP: 2.81E-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):  0.0243
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00085817 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.989E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -11.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4004
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9739  (months      )
   Biowin4 (Primary Survey Model) :   3.4530  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2649
   Biowin6 (MITI Non-Linear Model):   0.0423
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4087
 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):  3.75E-010 Pa (2.81E-012 mm Hg)
  Log Koa (Koawin est  ): 17.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01E+003 
       Octanol/air (Koa) model:  4.33E+004 
   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 =  93.3147 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.375 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    :  3.227E+005
      Log Koc:  5.509 

 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 = 3.665 (BCF = 4623)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.893E+010  hours   (7.886E+008 days)
    Half-Life from Model Lake : 2.065E+011  hours   (8.603E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  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       0.00398         0.279        1000       
   Water     4.41            1.44e+003    1000       
   Soil      44              2.88e+003    1000       
   Sediment  51.6            1.3e+004     0          
     Persistence Time: 3.24e+003 hr

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