ChemSpider 2D Image | 2-Oxo-8-(1-piperidiniumylmethyl)-4-propyl-2H-chromen-7-olate | C18H23NO3

2-Oxo-8-(1-piperidiniumylmethyl)-4-propyl-2H-chromen-7-olate

  • Molecular FormulaC18H23NO3
  • Average mass301.380 Da
  • Monoisotopic mass301.167786 Da
  • ChemSpider ID4271272

More details:

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

2-Oxo-8-(1-piperidiniumylmethyl)-4-propyl-2H-chromen-7-olat [German] [ACD/IUPAC Name]
2-Oxo-8-(1-piperidiniumylmethyl)-4-propyl-2H-chromen-7-olate [ACD/IUPAC Name]
2-Oxo-8-(1-pipéridiniumylméthyl)-4-propyl-2H-chromén-7-olate [French] [ACD/IUPAC Name]
Piperidinium, 1-[(7-hydroxy-2-oxo-4-propyl-2H-1-benzopyran-8-yl)methyl]-, inner salt [ACD/Index Name]
10549-64-1 [RN]
2-oxo-8-(piperidinium-1-ylmethyl)-4-propyl-2H-chromen-7-olate
5-20-03-00403 [Beilstein]
7-hydroxy-8-(1-piperidinylmethyl)-4-propyl-2H-chromen-2-one
7-hydroxy-8-(piperidin-1-ylmethyl)-4-propyl-2H-chromen-2-one
7-hydroxy-8-(piperidin-1-ylmethyl)-4-propylchromen-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1293182 [DBID]
IFLab1_001613 [DBID]
UNM000000562401 [DBID]

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

    Density:
    Boiling Point: 480.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 244.2±28.7 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.96
    ACD/LogD (pH 5.5): 1.00
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.56
    ACD/LogD (pH 7.4): 2.32
    ACD/BCF (pH 7.4): 16.90
    ACD/KOC (pH 7.4): 114.94
    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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.33E-010  (Modified Grain method)
    Subcooled liquid VP: 4.81E-008 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):  338.4
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  601.12 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 :   1.13E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.762E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -10.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6888
   Biowin2 (Non-Linear Model)     :   0.8167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4749  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3936  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3034
   Biowin6 (MITI Non-Linear Model):   0.1330
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8856
 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):  6.41E-006 Pa (4.81E-008 mm Hg)
  Log Koa (Koawin est  ): 14.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.468 
       Octanol/air (Koa) model:  25.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.6828 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.743 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.205E+004
      Log Koc:  4.624 

 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 = 2.131 (BCF = 135.2)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.995E+008  hours   (3.748E+007 days)
    Half-Life from Model Lake : 9.813E+009  hours   (4.089E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.000204        0.855        1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.26            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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