ChemSpider 2D Image | Methyl {8-[(diethylamino)methyl]-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl}acetate | C18H23NO5

Methyl {8-[(diethylamino)methyl]-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl}acetate

  • Molecular FormulaC18H23NO5
  • Average mass333.379 Da
  • Monoisotopic mass333.157623 Da
  • ChemSpider ID4535550

More details:

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

{8-[(Diéthylamino)méthyl]-7-hydroxy-4-méthyl-2-oxo-2H-chromén-3-yl}acétate de méthyle [French] [ACD/IUPAC Name]
2H-1-Benzopyran-3-acetic acid, 8-[(diethylamino)methyl]-7-hydroxy-4-methyl-2-oxo-, methyl ester [ACD/Index Name]
Methyl {8-[(diethylamino)methyl]-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl}acetate [ACD/IUPAC Name]
Methyl-{8-[(diethylamino)methyl]-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl}acetat [German] [ACD/IUPAC Name]
(8-Diethylaminomethyl-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-acetic acid methyl ester
577769-47-2 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
methyl 2-(8-((diethylamino)methyl)-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate
methyl 2-{8-[(diethylamino)methyl]-7-hydroxy-4-methyl-2-oxochromen-3-yl}acetate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 487.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 248.8±28.7 °C
Index of Refraction: 1.554
Molar Refractivity: 89.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.09
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.86
Polar Surface Area: 76 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 278.7±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-010  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  2675
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3563.5 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 :   4.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.592E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -12.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8477
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5444  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5764  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4978
   Biowin6 (MITI Non-Linear Model):   0.2543
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2529
 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):  2.61E-006 Pa (1.96E-008 mm Hg)
  Log Koa (Koawin est  ): 15.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15 
       Octanol/air (Koa) model:  370 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.0458 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.750 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): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5081
      Log Koc:  3.706 

 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 = 1.151 (BCF = 14.15)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.62E+011  hours   (1.092E+010 days)
    Half-Life from Model Lake : 2.858E+012  hours   (1.191E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       2.1e-006        0.257        1000       
   Water     17.1            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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