ChemSpider 2D Image | 3-[2-(4-Methyl-1-piperidinyl)-2-oxoethoxy]-8,9,10,11-tetrahydrocyclohepta[c]chromen-6(7H)-one | C22H27NO4

3-[2-(4-Methyl-1-piperidinyl)-2-oxoethoxy]-8,9,10,11-tetrahydrocyclohepta[c]chromen-6(7H)-one

  • Molecular FormulaC22H27NO4
  • Average mass369.454 Da
  • Monoisotopic mass369.194000 Da
  • ChemSpider ID1093399

More details:

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

3-[2-(4-Methyl-1-piperidinyl)-2-oxoethoxy]-8,9,10,11-tetrahydrocyclohepta[c]chromen-6(7H)-on [German] [ACD/IUPAC Name]
3-[2-(4-Methyl-1-piperidinyl)-2-oxoethoxy]-8,9,10,11-tetrahydrocyclohepta[c]chromen-6(7H)-one [ACD/IUPAC Name]
3-[2-(4-Méthyl-1-pipéridinyl)-2-oxoéthoxy]-8,9,10,11-tétrahydrocyclohepta[c]chromén-6(7H)-one [French] [ACD/IUPAC Name]
Benzo[b]cyclohepta[d]pyran-6(7H)-one, 8,9,10,11-tetrahydro-3-[2-(4-methyl-1-piperidinyl)-2-oxoethoxy]- [ACD/Index Name]
3-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
3-[2-(4-Methyl-piperidin-1-yl)-2-oxo-ethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
3-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-8,9,10,11-tetrahydrocyclohepta[c]chromen-6(7H)-one
3-[2-(4-methylpiperidyl)-2-oxoethoxy]-7,8,9,10,11-pentahydrocyclohepta[1,2-c]chromen-6-one
670245-97-3 [RN]
MFCD04214085

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

ZINC01128626 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 598.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.1±3.0 kJ/mol
    Flash Point: 315.6±30.1 °C
    Index of Refraction: 1.592
    Molar Refractivity: 101.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.40
    ACD/LogD (pH 5.5): 4.17
    ACD/BCF (pH 5.5): 871.88
    ACD/KOC (pH 5.5): 4429.76
    ACD/LogD (pH 7.4): 4.17
    ACD/BCF (pH 7.4): 871.88
    ACD/KOC (pH 7.4): 4429.76
    Polar Surface Area: 56 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 52.3±5.0 dyne/cm
    Molar Volume: 300.5±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-011  (Modified Grain method)
    Subcooled liquid VP: 5.88E-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):  1.301
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9014 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.584E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -9.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0879
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4106  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8262  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5430
   Biowin6 (MITI Non-Linear Model):   0.3369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7625
 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):  7.84E-007 Pa (5.88E-009 mm Hg)
  Log Koa (Koawin est  ): 13.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83 
       Octanol/air (Koa) model:  12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.0092 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.746 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
   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    :  2.556E+004
      Log Koc:  4.408 

 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 = 2.509 (BCF = 323.2)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.523E+008  hours   (6.345E+006 days)
    Half-Life from Model Lake : 1.661E+009  hours   (6.922E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.001           0.0254       1000       
   Water     16.1            900          1000       
   Soil      78.2            1.8e+003     1000       
   Sediment  5.67            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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