ChemSpider 2D Image | 4-Butyl-6-chloro-8-diethylaminomethyl-7-hydroxy-chromen-2-one | C18H24ClNO3

4-Butyl-6-chloro-8-diethylaminomethyl-7-hydroxy-chromen-2-one

  • Molecular FormulaC18H24ClNO3
  • Average mass337.841 Da
  • Monoisotopic mass337.144470 Da
  • ChemSpider ID4101591

More details:

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

2H-1-Benzopyran-8-methanaminium, 4-butyl-6-chloro-N,N-diethyl-7-hydroxy-2-oxo-, inner salt [ACD/Index Name]
4-Butyl-6-chlor-8-[(diethylammonio)methyl]-2-oxo-2H-chromen-7-olat [German] [ACD/IUPAC Name]
4-Butyl-6-chloro-8-[(diethylammonio)methyl]-2-oxo-2H-chromen-7-olate [ACD/IUPAC Name]
4-Butyl-6-chloro-8-[(diéthylammonio)méthyl]-2-oxo-2H-chromén-7-olate [French] [ACD/IUPAC Name]
4-Butyl-6-chloro-8-diethylaminomethyl-7-hydroxy-chromen-2-one
4-butyl-6-chloro-8-(diethylaminomethyl)-7-hydroxychromen-2-one
4-butyl-6-chloro-8-(diethylaminomethyl)-7-hydroxy-coumarin
4-BUTYL-6-CHLORO-8-[(DIETHYLAMINO)METHYL]-7-HYDROXYCHROMEN-2-ONE
4-butyl-6-chloro-8-[(diethylazaniumyl)methyl]-2-oxochromen-7-olate
692747-19-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-906/42717067 [DBID]
MLS000551591 [DBID]
SMR000145516 [DBID]

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

    Density:
    Boiling Point: 467.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 236.7±28.7 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.59
    ACD/LogD (pH 5.5): 2.21
    ACD/BCF (pH 5.5): 6.24
    ACD/KOC (pH 5.5): 21.85
    ACD/LogD (pH 7.4): 2.51
    ACD/BCF (pH 7.4): 12.58
    ACD/KOC (pH 7.4): 44.04
    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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-010  (Modified Grain method)
    Subcooled liquid VP: 2.94E-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):  46.47
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.454 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 :   1.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.630E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -10.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5974
   Biowin2 (Non-Linear Model)     :   0.6910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4861  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4447  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2434
   Biowin6 (MITI Non-Linear Model):   0.0422
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9913
 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):  3.92E-006 Pa (2.94E-008 mm Hg)
  Log Koa (Koawin est  ): 14.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.765 
       Octanol/air (Koa) model:  85.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.4464 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.999 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): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.259E+004
      Log Koc:  4.797 

 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 = 2.714 (BCF = 517.2)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.694E+008  hours   (2.372E+007 days)
    Half-Life from Model Lake : 6.212E+009  hours   (2.588E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.000517        1            1000       
   Water     10.2            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  6.55            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

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