ChemSpider 2D Image | 2-[(2-Oxo-4-propyl-2H-chromen-7-yl)oxy]-N-(2,2,6,6-tetramethyl-4-piperidinyl)acetamide | C23H32N2O4

2-[(2-Oxo-4-propyl-2H-chromen-7-yl)oxy]-N-(2,2,6,6-tetramethyl-4-piperidinyl)acetamide

  • Molecular FormulaC23H32N2O4
  • Average mass400.511 Da
  • Monoisotopic mass400.236206 Da
  • ChemSpider ID4093736

More details:

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

2-[(2-Oxo-4-propyl-2H-chromen-7-yl)oxy]-N-(2,2,6,6-tetramethyl-4-piperidinyl)acetamid [German] [ACD/IUPAC Name]
2-[(2-Oxo-4-propyl-2H-chromen-7-yl)oxy]-N-(2,2,6,6-tetramethyl-4-piperidinyl)acetamide [ACD/IUPAC Name]
2-[(2-Oxo-4-propyl-2H-chromén-7-yl)oxy]-N-(2,2,6,6-tétraméthyl-4-pipéridinyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(2-oxo-4-propyl-2H-1-benzopyran-7-yl)oxy]-N-(2,2,6,6-tetramethyl-4-piperidinyl)- [ACD/Index Name]
2-(2-oxo-4-propylchromen-7-yl)oxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
902029-48-5 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 598.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 316.0±30.1 °C
    Index of Refraction: 1.563
    Molar Refractivity: 112.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 1.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.27
    ACD/LogD (pH 7.4): 1.32
    ACD/BCF (pH 7.4): 1.28
    ACD/KOC (pH 7.4): 6.74
    Polar Surface Area: 77 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 47.1±5.0 dyne/cm
    Molar Volume: 345.1±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.77E-013  (Modified Grain method)
    Subcooled liquid VP: 2.45E-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):  32.95
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1785.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.403E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -11.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3798
   Biowin2 (Non-Linear Model)     :   0.1579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9916  (months      )
   Biowin4 (Primary Survey Model) :   3.4309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3879
   Biowin6 (MITI Non-Linear Model):   0.0306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1229
 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):  3.27E-008 Pa (2.45E-010 mm Hg)
  Log Koa (Koawin est  ): 13.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  91.8 
       Octanol/air (Koa) model:  11.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 330.4833 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.303 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    :  7291
      Log Koc:  3.863 

 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 = 1.072 (BCF = 11.79)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.085E+010  hours   (4.521E+008 days)
    Half-Life from Model Lake : 1.184E+011  hours   (4.932E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       0.00348         0.615        1000       
   Water     18.4            1.44e+003    1000       
   Soil      81.5            2.88e+003    1000       
   Sediment  0.111           1.3e+004     0          
     Persistence Time: 1.97e+003 hr

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