ChemSpider 2D Image | 2-[(7-Methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]-N-(2,2,6,6-tetramethyl-4-piperidinyl)acetamide | C24H34N2O4

2-[(7-Methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]-N-(2,2,6,6-tetramethyl-4-piperidinyl)acetamide

  • Molecular FormulaC24H34N2O4
  • Average mass414.538 Da
  • Monoisotopic mass414.251862 Da
  • ChemSpider ID4092871

More details:

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

2-[(7-Methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]-N-(2,2,6,6-tetramethyl-4-piperidinyl)acetamid [German] [ACD/IUPAC Name]
2-[(7-Methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]-N-(2,2,6,6-tetramethyl-4-piperidinyl)acetamide [ACD/IUPAC Name]
2-[(7-Méthyl-2-oxo-4-propyl-2H-chromén-5-yl)oxy]-N-(2,2,6,6-tétraméthyl-4-pipéridinyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(7-methyl-2-oxo-4-propyl-2H-1-benzopyran-5-yl)oxy]-N-(2,2,6,6-tetramethyl-4-piperidinyl)- [ACD/Index Name]
2-(7-Methyl-2-oxo-4-propyl-2H-chromen-5-yloxy)-N-(2,2,6,6-tetramethyl-piperidin-4-yl)-acetamide
2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
902017-20-3 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 615.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.3±3.0 kJ/mol
    Flash Point: 326.0±31.5 °C
    Index of Refraction: 1.560
    Molar Refractivity: 116.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 1.49
    ACD/BCF (pH 5.5): 1.44
    ACD/KOC (pH 5.5): 5.97
    ACD/LogD (pH 7.4): 1.80
    ACD/BCF (pH 7.4): 2.98
    ACD/KOC (pH 7.4): 12.33
    Polar Surface Area: 77 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 46.6±5.0 dyne/cm
    Molar Volume: 360.8±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-013  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  9.19
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  882.12 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 :   1.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.398E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -11.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3731
   Biowin2 (Non-Linear Model)     :   0.1332
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9606  (months      )
   Biowin4 (Primary Survey Model) :   3.4107  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3404
   Biowin6 (MITI Non-Linear Model):   0.0204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1290
 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):  1.73E-008 Pa (1.3E-010 mm Hg)
  Log Koa (Koawin est  ): 14.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  173 
       Octanol/air (Koa) model:  25.2 
   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 = 396.3668 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.429 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    31.589998 E-17 cm3/molecule-sec
      Half-Life =     0.036 Days (at 7E11 mol/cm3)
      Half-Life =     52.239 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    :  1.205E+004
      Log Koc:  4.081 

 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 = 1.493 (BCF = 31.13)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.054E+009  hours   (2.939E+008 days)
    Half-Life from Model Lake : 7.695E+010  hours   (3.206E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       0.00554         0.371        1000       
   Water     14.1            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  0.251           1.3e+004     0          
     Persistence Time: 1.92e+003 hr

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