ChemSpider 2D Image | 4-Ethyl-7-methyl-5-{2-oxo-2-[4-(1-pyrrolidinyl)phenyl]ethoxy}-2H-chromen-2-one | C24H25NO4

4-Ethyl-7-methyl-5-{2-oxo-2-[4-(1-pyrrolidinyl)phenyl]ethoxy}-2H-chromen-2-one

  • Molecular FormulaC24H25NO4
  • Average mass391.460 Da
  • Monoisotopic mass391.178345 Da
  • ChemSpider ID1649210

More details:






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

2H-1-Benzopyran-2-one, 4-ethyl-7-methyl-5-[2-oxo-2-[4-(1-pyrrolidinyl)phenyl]ethoxy]- [ACD/Index Name]
4-Ethyl-7-methyl-5-{2-oxo-2-[4-(1-pyrrolidinyl)phenyl]ethoxy}-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-Ethyl-7-methyl-5-{2-oxo-2-[4-(1-pyrrolidinyl)phenyl]ethoxy}-2H-chromen-2-one [ACD/IUPAC Name]
4-Éthyl-7-méthyl-5-{2-oxo-2-[4-(1-pyrrolidinyl)phényl]éthoxy}-2H-chromén-2-one [French] [ACD/IUPAC Name]
4-Ethyl-7-methyl-5-{2-oxo-2-[4-(pyrrolidin-1-yl)phenyl]ethoxy}-2H-chromen-2-one
4-ethyl-7-methyl-5-[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethoxy]chromen-2-one
4-Ethyl-7-methyl-5-[2-oxo-2-(4-pyrrolidin-1-yl-phenyl)-ethoxy]-chromen-2-one
4-ethyl-7-methyl-5-[2-oxo-2-(4-pyrrolidinylphenyl)ethoxy]chromen-2-one
701953-15-3 [RN]

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

MLS000581268 [DBID]
SMR000199882 [DBID]
ZINC02853927 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 613.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 324.7±31.5 °C
Index of Refraction: 1.598
Molar Refractivity: 110.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1635.90
ACD/KOC (pH 5.5): 6949.73
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1636.39
ACD/KOC (pH 7.4): 6951.80
Polar Surface Area: 56 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 323.4±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-011  (Modified Grain method)
    Subcooled liquid VP: 3.32E-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):  2.336
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.674 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.66E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.653E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -7.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1896
   Biowin2 (Non-Linear Model)     :   0.0102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1883  (months      )
   Biowin4 (Primary Survey Model) :   3.1919  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1556
   Biowin6 (MITI Non-Linear Model):   0.0174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9056
 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):  4.43E-007 Pa (3.32E-009 mm Hg)
  Log Koa (Koawin est  ): 11.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.78 
       Octanol/air (Koa) model:  0.0356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.74 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 460.0566 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.739 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    31.589998 E-17 cm3/molecule-sec
      Half-Life =     0.036 Days (at 7E11 mol/cm3)
      Half-Life =     52.239 Min
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1068
      Log Koc:  3.029 

 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 = 1.319 (BCF = 20.82)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  8.66E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.338E+006  hours   (5.574E+004 days)
    Half-Life from Model Lake : 1.459E+007  hours   (6.08E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.00975         0.34         1000       
   Water     13.9            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  2.03            1.3e+004     0          
     Persistence Time: 1.64e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement