ChemSpider 2D Image | 2-[(2,2-Dimethyl-6-oxo-3,4,7,8,9,10-hexahydro-2H,6H-benzo[c]pyrano[2,3-h]chromen-11-yl)oxy]-N-(2-hydroxy-2-phenylethyl)acetamide | C28H31NO6

2-[(2,2-Dimethyl-6-oxo-3,4,7,8,9,10-hexahydro-2H,6H-benzo[c]pyrano[2,3-h]chromen-11-yl)oxy]-N-(2-hydroxy-2-phenylethyl)acetamide

  • Molecular FormulaC28H31NO6
  • Average mass477.549 Da
  • Monoisotopic mass477.215149 Da
  • ChemSpider ID4149122

More details:

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

2-[(2,2-Dimethyl-6-oxo-3,4,7,8,9,10-hexahydro-2H,6H-benzo[c]pyrano[2,3-h]chromen-11-yl)oxy]-N-(2-hydroxy-2-phenylethyl)acetamid [German] [ACD/IUPAC Name]
2-[(2,2-Dimethyl-6-oxo-3,4,7,8,9,10-hexahydro-2H,6H-benzo[c]pyrano[2,3-h]chromen-11-yl)oxy]-N-(2-hydroxy-2-phenylethyl)acetamide [ACD/IUPAC Name]
2-[(2,2-Diméthyl-6-oxo-3,4,7,8,9,10-hexahydro-2H,6H-benzo[c]pyrano[2,3-h]chromén-11-yl)oxy]-N-(2-hydroxy-2-phényléthyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(3,4,7,8,9,10-hexahydro-2,2-dimethyl-6-oxo-2H,6H-benzo[d]benzo[1,2-b:5,6-b']dipyran-11-yl)oxy]-N-(2-hydroxy-2-phenylethyl)- [ACD/Index Name]
2-[(2,2-dimethyl-6-oxo-3,4,7,8,9,10-hexahydroisochromeno[3,4-f]chromen-11-yl)oxy]-N-(2-hydroxy-2-phenylethyl)acetamide
879774-70-6 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 754.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 115.3±3.0 kJ/mol
    Flash Point: 409.9±32.9 °C
    Index of Refraction: 1.632
    Molar Refractivity: 129.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.21
    ACD/LogD (pH 5.5): 5.06
    ACD/BCF (pH 5.5): 4146.88
    ACD/KOC (pH 5.5): 13525.67
    ACD/LogD (pH 7.4): 5.06
    ACD/BCF (pH 7.4): 4146.88
    ACD/KOC (pH 7.4): 13525.66
    Polar Surface Area: 94 Å2
    Polarizability: 51.3±0.5 10-24cm3
    Surface Tension: 60.9±5.0 dyne/cm
    Molar Volume: 363.0±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-019  (Modified Grain method)
    Subcooled liquid VP: 1.95E-016 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):  0.04798
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.9639 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.082E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -16.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3259
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0086  (months      )
   Biowin4 (Primary Survey Model) :   3.6597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5631
   Biowin6 (MITI Non-Linear Model):   0.2806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5557
 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):  2.6E-014 Pa (1.95E-016 mm Hg)
  Log Koa (Koawin est  ): 21.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E+008 
       Octanol/air (Koa) model:  1.41E+009 
   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 = 272.7203 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.238 Min
   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    :  3.294E+004
      Log Koc:  4.518 

 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 = 2.543 (BCF = 348.9)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.616E+015  hours   (1.09E+014 days)
    Half-Life from Model Lake : 2.854E+016  hours   (1.189E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       0.00392         0.233        1000       
   Water     8               1.44e+003    1000       
   Soil      64.2            2.88e+003    1000       
   Sediment  27.8            1.3e+004     0          
     Persistence Time: 2.44e+003 hr

    Click to predict properties on the Chemicalize site


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