ChemSpider 2D Image | 2-[(3-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl)oxy]-N-(4-phenyl-2-butanyl)acetamide | C26H29NO4

2-[(3-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl)oxy]-N-(4-phenyl-2-butanyl)acetamide

  • Molecular FormulaC26H29NO4
  • Average mass419.513 Da
  • Monoisotopic mass419.209656 Da
  • ChemSpider ID2210159

More details:

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

2-[(3-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl)oxy]-N-(4-phenyl-2-butanyl)acetamid [German] [ACD/IUPAC Name]
2-[(3-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl)oxy]-N-(4-phenyl-2-butanyl)acetamide [ACD/IUPAC Name]
2-[(3-Méthyl-6-oxo-7,8,9,10-tétrahydro-6H-benzo[c]chromén-1-yl)oxy]-N-(4-phényl-2-butanyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, N-(1-methyl-3-phenylpropyl)-2-[(7,8,9,10-tetrahydro-3-methyl-6-oxo-6H-dibenzo[b,d]pyran-1-yl)oxy]- [ACD/Index Name]
2-(3-methyl-6-oxo(7,8,9,10-tetrahydrobenzo[2,1-c]chromenyloxy))-N-(1-methyl-3-phenylpropyl)acetamide
2-(3-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yloxy)-N-(1-methyl-3-phenyl-propyl)-acetamide
2-[(3-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl)oxy]-N-(1-methyl-3-phenylpropyl)acetamide
2-[(3-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl)oxy]-N-(4-phenylbutan-2-yl)acetamide
2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]-N-(4-phenylbutan-2-yl)acetamide
MFCD03156612

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 675.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.2±3.0 kJ/mol
    Flash Point: 362.2±31.5 °C
    Index of Refraction: 1.603
    Molar Refractivity: 119.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.78
    ACD/LogD (pH 5.5): 5.35
    ACD/BCF (pH 5.5): 6902.95
    ACD/KOC (pH 5.5): 19479.25
    ACD/LogD (pH 7.4): 5.35
    ACD/BCF (pH 7.4): 6902.96
    ACD/KOC (pH 7.4): 19479.25
    Polar Surface Area: 65 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 52.3±5.0 dyne/cm
    Molar Volume: 346.4±5.0 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) =  5.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-014  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  0.02433
       log Kow used: 5.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.045009 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.459E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -10.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3015
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1723  (months      )
   Biowin4 (Primary Survey Model) :   3.6218  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3004
   Biowin6 (MITI Non-Linear Model):   0.1013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9988
 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):  3.84E-009 Pa (2.88E-011 mm Hg)
  Log Koa (Koawin est  ): 16.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  781 
       Octanol/air (Koa) model:  1.05E+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 = 196.8232 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.652 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 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    :  3.457E+005
      Log Koc:  5.539 

 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 = 3.789 (BCF = 6149)
       log Kow used: 5.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.107E+009  hours   (1.294E+008 days)
    Half-Life from Model Lake : 3.389E+010  hours   (1.412E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.27  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.51  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       0.000348        0.0253       1000       
   Water     3.68            1.44e+003    1000       
   Soil      40              2.88e+003    1000       
   Sediment  56.4            1.3e+004     0          
     Persistence Time: 3.48e+003 hr

    Click to predict properties on the Chemicalize site


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