ChemSpider 2D Image | 6-Chloro-3-ethyl-8-[(2-ethyl-1-piperidiniumyl)methyl]-4-methyl-2-oxo-2H-chromen-7-olate | C20H26ClNO3

6-Chloro-3-ethyl-8-[(2-ethyl-1-piperidiniumyl)methyl]-4-methyl-2-oxo-2H-chromen-7-olate

  • Molecular FormulaC20H26ClNO3
  • Average mass363.878 Da
  • Monoisotopic mass363.160126 Da
  • ChemSpider ID4057321

More details:






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

6-Chlor-3-ethyl-8-[(2-ethyl-1-piperidiniumyl)methyl]-4-methyl-2-oxo-2H-chromen-7-olat [German] [ACD/IUPAC Name]
6-Chloro-3-ethyl-8-[(2-ethyl-1-piperidiniumyl)methyl]-4-methyl-2-oxo-2H-chromen-7-olate [ACD/IUPAC Name]
6-Chloro-3-éthyl-8-[(2-éthyl-1-pipéridiniumyl)méthyl]-4-méthyl-2-oxo-2H-chromén-7-olate [French] [ACD/IUPAC Name]
Piperidinium, 1-[(6-chloro-3-ethyl-7-hydroxy-4-methyl-2-oxo-2H-1-benzopyran-8-yl)methyl]-2-ethyl-, inner salt [ACD/Index Name]
6-Chloro-3-ethyl-8-(2-ethyl-piperidin-1-ylmethyl)-7-hydroxy-4-methyl-chromen-2-one
6-chloro-3-ethyl-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-4-methyl-2H-chromen-2-one
6-chloro-3-ethyl-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-4-methylchromen-2-one
6-chloro-3-ethyl-8-[(2-ethylpiperidinium-1-yl)methyl]-4-methyl-2-oxo-2H-chromen-7-olate
6-chloro-3-ethyl-8-[(2-ethylpiperidino)methyl]-7-hydroxy-4-methyl-2H-chromen-2-one
6-chloro-3-ethyl-8-[(2-ethylpiperidyl)methyl]-7-hydroxy-4-methylchromen-2-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 502.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 257.5±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 28.93
ACD/KOC (pH 5.5): 72.63
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 69.58
ACD/KOC (pH 7.4): 174.66
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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-011  (Modified Grain method)
    Subcooled liquid VP: 4.58E-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):  6.05
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.315 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 :   1.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.854E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -10.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4766
   Biowin2 (Non-Linear Model)     :   0.1964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1302  (months      )
   Biowin4 (Primary Survey Model) :   3.1380  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1028
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1186
 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):  6.11E-007 Pa (4.58E-009 mm Hg)
  Log Koa (Koawin est  ): 15.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.91 
       Octanol/air (Koa) model:  673 
   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 = 159.7188 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.804 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.032E+005
      Log Koc:  5.308 

 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 = 3.370 (BCF = 2345)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.419E+008  hours   (2.674E+007 days)
    Half-Life from Model Lake : 7.002E+009  hours   (2.918E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       0.00122         0.26         1000       
   Water     5.43            1.44e+003    1000       
   Soil      63.9            2.88e+003    1000       
   Sediment  30.7            1.3e+004     0          
     Persistence Time: 3.46e+003 hr




                    

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