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ChemSpider 2D Image | Methyl [6-chloro-7-hydroxy-4-methyl-2-oxo-8-(1-piperidinylmethyl)-2H-chromen-3-yl]acetate | C19H22ClNO5

Methyl [6-chloro-7-hydroxy-4-methyl-2-oxo-8-(1-piperidinylmethyl)-2H-chromen-3-yl]acetate

  • Molecular FormulaC19H22ClNO5
  • Average mass379.835 Da
  • Monoisotopic mass379.118652 Da
  • ChemSpider ID17487805

More details:

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

[6-Chloro-7-hydroxy-4-méthyl-2-oxo-8-(1-pipéridinylméthyl)-2H-chromén-3-yl]acétate de méthyle [French] [ACD/IUPAC Name]
2H-1-Benzopyran-3-acetic acid, 6-chloro-7-hydroxy-4-methyl-2-oxo-8-(1-piperidinylmethyl)-, methyl ester [ACD/Index Name]
Methyl [6-chloro-7-hydroxy-4-methyl-2-oxo-8-(1-piperidinylmethyl)-2H-chromen-3-yl]acetate [ACD/IUPAC Name]
Methyl-[6-chlor-7-hydroxy-4-methyl-2-oxo-8-(1-piperidinylmethyl)-2H-chromen-3-yl]acetat [German] [ACD/IUPAC Name]
6-chloro-3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate
929810-36-6 [RN]
methyl [6-chloro-7-hydroxy-4-methyl-2-oxo-8-(piperidin-1-ylmethyl)-2H-chromen-3-yl]acetate
methyl 2-[6-chloro-7-hydroxy-4-methyl-2-oxo-8-(piperidin-1-ylmethyl)chromen-3-yl]acetate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 532.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 276.1±30.1 °C
    Index of Refraction: 1.586
    Molar Refractivity: 96.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 1.39
    ACD/BCF (pH 5.5): 1.85
    ACD/KOC (pH 5.5): 11.60
    ACD/LogD (pH 7.4): 1.63
    ACD/BCF (pH 7.4): 3.17
    ACD/KOC (pH 7.4): 19.88
    Polar Surface Area: 76 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 52.0±3.0 dyne/cm
    Molar Volume: 287.4±3.0 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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-011  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  187.1
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  952.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.312E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -13.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6432
   Biowin2 (Non-Linear Model)     :   0.9201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2352  (months      )
   Biowin4 (Primary Survey Model) :   3.3440  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3565
   Biowin6 (MITI Non-Linear Model):   0.0779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0526
 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):  1.96E-007 Pa (1.47E-009 mm Hg)
  Log Koa (Koawin est  ): 16.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.3 
       Octanol/air (Koa) model:  9.12E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.1969 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.909 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.721E+004
      Log Koc:  4.236 

 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 = 1.938 (BCF = 86.79)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.447E+011  hours   (2.686E+010 days)
    Half-Life from Model Lake : 7.033E+012  hours   (2.93E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       7.49e-006       0.265        1000       
   Water     9.34            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.674           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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