ChemSpider 2D Image | 4-Ethyl-7-methyl-2-oxo-2H-chromen-5-yl 2-thiophenecarboxylate | C17H14O4S

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

  • Molecular FormulaC17H14O4S
  • Average mass314.356 Da
  • Monoisotopic mass314.061279 Da
  • ChemSpider ID954366

More details:

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

2-Thiophènecarboxylate de 4-éthyl-7-méthyl-2-oxo-2H-chromén-5-yle [French] [ACD/IUPAC Name]
2-Thiophenecarboxylic acid, 4-ethyl-7-methyl-2-oxo-2H-1-benzopyran-5-yl ester [ACD/Index Name]
4-Ethyl-7-methyl-2-oxo-2H-chromen-5-yl 2-thiophenecarboxylate [ACD/IUPAC Name]
4-Ethyl-7-methyl-2-oxo-2H-chromen-5-yl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
432011-27-3 [RN]
4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl thiophene-2-carboxylate
4-ethyl-7-methyl-2-oxochromen-5-yl thiophene-2-carboxylate
Thiophene-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

ZINC00858422 [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: 517.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 267.0±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 83.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 653.41
ACD/KOC (pH 5.5): 3603.38
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 653.41
ACD/KOC (pH 7.4): 3603.38
Polar Surface Area: 81 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 241.8±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.01E-009  (Modified Grain method)
    Subcooled liquid VP: 3.87E-007 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):  12.5
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.728 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.981E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -4.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9462
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7849  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8521  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5579
   Biowin6 (MITI Non-Linear Model):   0.3224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5398
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.16E-005 Pa (3.87E-007 mm Hg)
  Log Koa (Koawin est  ): 7.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0581 
       Octanol/air (Koa) model:  9.46E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.677 
       Mackay model           :  0.823 
       Octanol/air (Koa) model:  0.000756 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 259.0337 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.730 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.530000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.612 Hrs
   Fraction sorbed to airborne particulates (phi): 0.75 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2594
      Log Koc:  3.414 

 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 = 1.922 (BCF = 83.58)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      638.7  hours   (26.61 days)
    Half-Life from Model Lake :       7116  hours   (296.5 days)

 Removal In Wastewater Treatment:
    Total removal:              11.22  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.072           0.718        1000       
   Water     24.4            360          1000       
   Soil      74.6            720          1000       
   Sediment  0.904           3.24e+003    0          
     Persistence Time: 468 hr

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