ChemSpider 2D Image | Propyl 4-({8-[(diethylamino)methyl]-7-hydroxy-4-oxo-4H-chromen-3-yl}oxy)benzoate | C24H27NO6

Propyl 4-({8-[(diethylamino)methyl]-7-hydroxy-4-oxo-4H-chromen-3-yl}oxy)benzoate

  • Molecular FormulaC24H27NO6
  • Average mass425.474 Da
  • Monoisotopic mass425.183838 Da
  • ChemSpider ID4624670

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4-({8-[(Diéthylamino)méthyl]-7-hydroxy-4-oxo-4H-chromén-3-yl}oxy)benzoate de propyle [French] [ACD/IUPAC Name]
4-(8-Diethylaminomethyl-7-hydroxy-4-oxo-4H-chromen-3-yloxy)-benzoic acid propyl ester
4H-1-benzopyran-8-methanaminium, N,N-diethyl-7-hydroxy-4-oxo-3-[4-(propoxycarbonyl)phenoxy]-, inner salt
Benzoic acid, 4-[[8-[(diethylamino)methyl]-7-hydroxy-4-oxo-4H-1-benzopyran-3-yl]oxy]-, propyl ester [ACD/Index Name]
Propyl 4-({8-[(diethylamino)methyl]-7-hydroxy-4-oxo-4H-chromen-3-yl}oxy)benzoate [ACD/IUPAC Name]
Propyl-4-({8-[(diethylamino)methyl]-7-hydroxy-4-oxo-4H-chromen-3-yl}oxy)benzoat [German] [ACD/IUPAC Name]
8-[(diethylammonio)methyl]-4-oxo-3-[4-(propoxycarbonyl)phenoxy]-4H-chromen-7-olate
8-[(diethylazaniumyl)methyl]-4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-olate
845982-90-3 [RN]
propyl 4-((8-((diethylamino)methyl)-7-hydroxy-4-oxo-4H-chromen-3-yl)oxy)benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000551771 [DBID]
SMR000145696 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 565.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.0±3.0 kJ/mol
    Flash Point: 295.5±30.1 °C
    Index of Refraction: 1.591
    Molar Refractivity: 116.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.46
    ACD/LogD (pH 5.5): 1.33
    ACD/BCF (pH 5.5): 1.30
    ACD/KOC (pH 5.5): 6.77
    ACD/LogD (pH 7.4): 1.68
    ACD/BCF (pH 7.4): 2.90
    ACD/KOC (pH 7.4): 15.09
    Polar Surface Area: 85 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 343.5±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.7E-013  (Modified Grain method)
    Subcooled liquid VP: 1.61E-010 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):  25.21
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.484 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.932E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -14.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9004
   Biowin2 (Non-Linear Model)     :   0.9776
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0620  (months      )
   Biowin4 (Primary Survey Model) :   3.3465  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4763
   Biowin6 (MITI Non-Linear Model):   0.1440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8103
 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):  2.15E-008 Pa (1.61E-010 mm Hg)
  Log Koa (Koawin est  ): 18.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  140 
       Octanol/air (Koa) model:  3.47E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 326.1024 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.616 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.375000 E-17 cm3/molecule-sec
      Half-Life =     0.262 Days (at 7E11 mol/cm3)
      Half-Life =      6.287 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.352E+004
      Log Koc:  4.372 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.363E-002  L/mol-sec
  Kb Half-Life at pH 8:     238.552  days   
  Kb Half-Life at pH 7:       6.531  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.628 (BCF = 42.48)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.416E+012  hours   (2.257E+011 days)
    Half-Life from Model Lake : 5.908E+013  hours   (2.462E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       8.86e-006       0.7          1000       
   Water     8.35            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.27            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

    Click to predict properties on the Chemicalize site


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