ChemSpider 2D Image | 2-[(4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]-N-(2,2,6,6-tetramethyl-4-piperidinyl)acetamide | C23H30N2O4

2-[(4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]-N-(2,2,6,6-tetramethyl-4-piperidinyl)acetamide

  • Molecular FormulaC23H30N2O4
  • Average mass398.495 Da
  • Monoisotopic mass398.220551 Da
  • ChemSpider ID4055923

More details:

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

2-[(4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]-N-(2,2,6,6-tetramethyl-4-piperidinyl)acetamid [German] [ACD/IUPAC Name]
2-[(4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]-N-(2,2,6,6-tetramethyl-4-piperidinyl)acetamide [ACD/IUPAC Name]
2-[(4-Oxo-1,2,3,4-tétrahydrocyclopenta[c]chromén-7-yl)oxy]-N-(2,2,6,6-tétraméthyl-4-pipéridinyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(1,2,3,4-tetrahydro-4-oxobenzo[b]cyclopenta[d]pyran-7-yl)oxy]-N-(2,2,6,6-tetramethyl-4-piperidinyl)- [ACD/Index Name]
2-(4-Oxo-1,2,3,4-tetrahydro-cyclopenta[c]chromen-7-yloxy)-N-(2,2,6,6-tetramethyl-piperidin-4-yl)-acetamide
2-[(4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
900281-50-7 [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: 624.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 331.3±31.5 °C
Index of Refraction: 1.588
Molar Refractivity: 109.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.08
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.29
Polar Surface Area: 77 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 50.9±5.0 dyne/cm
Molar Volume: 326.1±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-013  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  37.87
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4492.2 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 :   5.60E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.848E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -11.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3808
   Biowin2 (Non-Linear Model)     :   0.1618
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9961  (months      )
   Biowin4 (Primary Survey Model) :   3.4338  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3476
   Biowin6 (MITI Non-Linear Model):   0.0267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3818
 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):  2.52E-008 Pa (1.89E-010 mm Hg)
  Log Koa (Koawin est  ): 13.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  119 
       Octanol/air (Koa) model:  18.6 
   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 = 344.3645 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.363 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    38.272499 E-17 cm3/molecule-sec
      Half-Life =     0.030 Days (at 7E11 mol/cm3)
      Half-Life =     43.118 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    :  7764
      Log Koc:  3.890 

 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 = 1.028 (BCF = 10.68)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.087E+010  hours   (8.696E+008 days)
    Half-Life from Model Lake : 2.277E+011  hours   (9.487E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.00239         0.366        1000       
   Water     19.5            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 1.89e+003 hr

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