ChemSpider 2D Image | 8-[(2-Ethyl-1-piperidiniumyl)methyl]-6-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-olate | C21H27NO3

8-[(2-Ethyl-1-piperidiniumyl)methyl]-6-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-olate

  • Molecular FormulaC21H27NO3
  • Average mass341.444 Da
  • Monoisotopic mass341.199097 Da
  • ChemSpider ID2568462

More details:






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

8-[(2-Ethyl-1-piperidiniumyl)methyl]-6-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-olat [German] [ACD/IUPAC Name]
8-[(2-Ethyl-1-piperidiniumyl)methyl]-6-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-olate [ACD/IUPAC Name]
8-[(2-Éthyl-1-pipéridiniumyl)méthyl]-6-méthyl-4-oxo-1,2,3,4-tétrahydrocyclopenta[c]chromén-7-olate [French] [ACD/IUPAC Name]
Piperidinium, 2-ethyl-1-[(1,2,3,4-tetrahydro-7-hydroxy-6-methyl-4-oxobenzo[b]cyclopenta[d]pyran-8-yl)methyl]-, inner salt [ACD/Index Name]
710947-75-4 [RN]
8-(2-Ethyl-piperidin-1-ylmethyl)-7-hydroxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-6-methyl-2,3-dihydrocyclopenta[c]chromen-4(1H)-one
8-[(2-ethylpiperidinium-1-yl)methyl]-6-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-olate
8-[(2-ethylpiperidyl)methyl]-7-hydroxy-6-methyl-1,2,3-trihydrocyclopenta[2,1-c]chromen-4-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 519.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 268.1±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 2.49
ACD/KOC (pH 5.5): 9.99
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 64.49
ACD/KOC (pH 7.4): 258.59
Polar Surface Area: 54 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-011  (Modified Grain method)
    Subcooled liquid VP: 5.11E-009 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):  24.47
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.147 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.023E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -10.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7244
   Biowin2 (Non-Linear Model)     :   0.8179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3115  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2138
   Biowin6 (MITI Non-Linear Model):   0.0493
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3150
 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):  6.81E-007 Pa (5.11E-009 mm Hg)
  Log Koa (Koawin est  ): 15.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.4 
       Octanol/air (Koa) model:  283 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.8852 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.542 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.573E+005
      Log Koc:  5.197 

 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 = 2.945 (BCF = 881.6)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.49E+008  hours   (3.954E+007 days)
    Half-Life from Model Lake : 1.035E+010  hours   (4.314E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.000626        0.0252       1000       
   Water     12.3            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  15.5            8.1e+003     0          
     Persistence Time: 1.46e+003 hr




                    

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