ChemSpider 2D Image | N-[2-(4a-Hydroxyoctahydro-2(1H)-isoquinolinyl)-2-oxoethyl]-2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamide | C25H32N2O6

N-[2-(4a-Hydroxyoctahydro-2(1H)-isoquinolinyl)-2-oxoethyl]-2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamide

  • Molecular FormulaC25H32N2O6
  • Average mass456.531 Da
  • Monoisotopic mass456.226044 Da
  • ChemSpider ID2956505

More details:

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

Acetamide, N-[2-(octahydro-4a-hydroxy-2(1H)-isoquinolinyl)-2-oxoethyl]-2-[(2-oxo-4-propyl-2H-1-benzopyran-7-yl)oxy]- [ACD/Index Name]
N-[2-(4a-Hydroxyoctahydro-2(1H)-isochinolinyl)-2-oxoethyl]-2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamid [German] [ACD/IUPAC Name]
N-[2-(4a-Hydroxyoctahydro-2(1H)-isoquinoléinyl)-2-oxoéthyl]-2-[(2-oxo-4-propyl-2H-chromén-7-yl)oxy]acétamide [French] [ACD/IUPAC Name]
N-[2-(4a-Hydroxyoctahydro-2(1H)-isoquinolinyl)-2-oxoethyl]-2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamide [ACD/IUPAC Name]
N-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
N-[2-(4a-hydroxyoctahydroisoquinolin-2(1H)-yl)-2-oxoethyl]-2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamide
N-[2-(4a-Hydroxy-octahydro-isoquinolin-2-yl)-2-oxo-ethyl]-2-(2-oxo-4-propyl-2H-chromen-7-yloxy)-acetamide
N-[2-(6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl)-2-oxoethyl]-2-(2-oxo-4-propylchromen-7-yloxy)acetamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 745.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.0±3.0 kJ/mol
Flash Point: 404.5±32.9 °C
Index of Refraction: 1.585
Molar Refractivity: 120.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 69.74
ACD/KOC (pH 5.5): 726.38
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 69.74
ACD/KOC (pH 7.4): 726.38
Polar Surface Area: 105 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 359.6±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-019  (Modified Grain method)
    Subcooled liquid VP: 4.92E-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):  99.03
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14695 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 :   1.78E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.893E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -14.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5934
   Biowin2 (Non-Linear Model)     :   0.6975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0013  (months      )
   Biowin4 (Primary Survey Model) :   3.6657  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3934
   Biowin6 (MITI Non-Linear Model):   0.0591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7896
 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):  6.56E-014 Pa (4.92E-016 mm Hg)
  Log Koa (Koawin est  ): 15.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.57E+007 
       Octanol/air (Koa) model:  721 
   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 = 303.5101 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.373 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.315001 E-17 cm3/molecule-sec
      Half-Life =     0.123 Days (at 7E11 mol/cm3)
      Half-Life =      2.953 Hrs
   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    :  575.2
      Log Koc:  2.760 

 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 = 0.324 (BCF = 2.11)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.028E+012  hours   (2.928E+011 days)
    Half-Life from Model Lake : 7.667E+013  hours   (3.195E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.0357          0.657        1000       
   Water     44.8            1.44e+003    1000       
   Soil      55.1            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 851 hr

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