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

Molecular FormulaC₁₈H₂₂ClNO₃
Average mass335.825 Da
Monoisotopic mass335.128815 Da
ChemSpider ID2644290

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Names and Synonyms
Database ID(s)

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

6-Chlor-3-ethyl-4-methyl-2-oxo-8-(1-piperidiniumylmethyl)-2H-chromen-7-olat [German] [ACD/IUPAC Name]

6-Chloro-3-ethyl-4-methyl-2-oxo-8-(1-piperidiniumylmethyl)-2H-chromen-7-olate [ACD/IUPAC Name]

6-Chloro-3-éthyl-4-méthyl-2-oxo-8-(1-pipéridiniumylméthyl)-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]-, inner salt [ACD/Index Name]

573973-05-4 [RN]

6-chloro-3-ethyl-4-methyl-2-oxo-8-(piperidinium-1-ylmethyl)-2H-chromen-7-olate

6-chloro-3-ethyl-7-hydroxy-4-methyl-8-(piperidin-1-ylmethyl)-2H-chromen-2-one

6-chloro-3-ethyl-7-hydroxy-4-methyl-8-(piperidin-1-ylmethyl)chromen-2-one

6-chloro-3-ethyl-7-hydroxy-4-methyl-8-(piperidinomethyl)coumarin

6-chloro-3-ethyl-7-hydroxy-4-methyl-8-(piperidylmethyl)chromen-2-one

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

MLS000081532 [DBID]

SMR000043595 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:
Boiling Point:	487.3±45.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization:	78.2±3.0 kJ/mol
Flash Point:	248.5±28.7 °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:	4.83
ACD/LogD (pH 5.5):	2.00
ACD/BCF (pH 5.5):	5.39
ACD/KOC (pH 5.5):	25.61
ACD/LogD (pH 7.4):	2.40
ACD/BCF (pH 7.4):	13.59
ACD/KOC (pH 7.4):	64.59
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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-010  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  53.36
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  223.77 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 :   9.86E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.805E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -10.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4900
   Biowin2 (Non-Linear Model)     :   0.2669
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1922  (months      )
   Biowin4 (Primary Survey Model) :   3.1785  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1437
   Biowin6 (MITI Non-Linear Model):   0.0254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2245
 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):  2.12E-006 Pa (1.59E-008 mm Hg)
  Log Koa (Koawin est  ): 14.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42 
       Octanol/air (Koa) model:  146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.7910 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.905 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): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.362E+004
      Log Koc:  4.804 

 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 = 2.670 (BCF = 468.1)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  9.86E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.088E+009  hours   (4.534E+007 days)
    Half-Life from Model Lake : 1.187E+010  hours   (4.946E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.000318        0.265        1000       
   Water     8.12            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  6.05            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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

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