ChemSpider 2D Image | 4-Ethyl-7-methyl-2-oxo-2H-chromen-5-yl 2-furoate | C17H14O5

4-Ethyl-7-methyl-2-oxo-2H-chromen-5-yl 2-furoate

  • Molecular FormulaC17H14O5
  • Average mass298.290 Da
  • Monoisotopic mass298.084137 Da
  • ChemSpider ID954986

More details:

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

2-Furancarboxylic acid, 4-ethyl-7-methyl-2-oxo-2H-1-benzopyran-5-yl ester [ACD/Index Name]
2-Furoate de 4-éthyl-7-méthyl-2-oxo-2H-chromén-5-yle [French] [ACD/IUPAC Name]
4-Ethyl-7-methyl-2-oxo-2H-chromen-5-yl 2-furoate [ACD/IUPAC Name]
4-Ethyl-7-methyl-2-oxo-2H-chromen-5-yl-2-furoat [German] [ACD/IUPAC Name]
4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl furan-2-carboxylate
4-ethyl-7-methyl-2-oxochromen-5-yl furan-2-carboxylate
cid_1121645
Furan-2-carboxylic acid 4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl ester

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

MLS000099547 [DBID]
SMR000071303 [DBID]
ZINC00859298 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 492.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 251.4±28.7 °C
Index of Refraction: 1.576
Molar Refractivity: 77.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 236.14
ACD/KOC (pH 5.5): 1739.10
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 236.14
ACD/KOC (pH 7.4): 1739.10
Polar Surface Area: 66 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 235.1±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-008  (Modified Grain method)
    Subcooled liquid VP: 1.24E-006 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):  5.293
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.998 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.611E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -5.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0086
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7455  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8068  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6507
   Biowin6 (MITI Non-Linear Model):   0.5478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2038
 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):  0.000165 Pa (1.24E-006 mm Hg)
  Log Koa (Koawin est  ): 9.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0181 
       Octanol/air (Koa) model:  0.00141 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.396 
       Mackay model           :  0.592 
       Octanol/air (Koa) model:  0.102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.6620 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.742 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): 0.494 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4276
      Log Koc:  3.631 

 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 = 2.343 (BCF = 220.5)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.668E+004  hours   (1112 days)
    Half-Life from Model Lake : 2.912E+005  hours   (1.213E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       0.048           1.28         1000       
   Water     16.4            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  3.44            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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