ChemSpider 2D Image | 4-Methyl-2-oxo-2H-chromen-7-yl 2,5-dimethyl-3-thiophenecarboxylate | C17H14O4S

4-Methyl-2-oxo-2H-chromen-7-yl 2,5-dimethyl-3-thiophenecarboxylate

  • Molecular FormulaC17H14O4S
  • Average mass314.356 Da
  • Monoisotopic mass314.061279 Da
  • ChemSpider ID7404046

More details:

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

2,5-Diméthyl-3-thiophènecarboxylate de 4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2,5-dimethyl-, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester [ACD/Index Name]
4-Methyl-2-oxo-2H-chromen-7-yl 2,5-dimethyl-3-thiophenecarboxylate [ACD/IUPAC Name]
4-Methyl-2-oxo-2H-chromen-7-yl-2,5-dimethyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]

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

ZINC07985414 [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: 505.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 259.3±30.1 °C
Index of Refraction: 1.617
Molar Refractivity: 84.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 642.38
ACD/KOC (pH 5.5): 3559.76
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 642.38
ACD/KOC (pH 7.4): 3559.76
Polar Surface Area: 81 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 240.5±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.87E-009  (Modified Grain method)
    Subcooled liquid VP: 3.66E-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):  11.19
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1719 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 :   9.52E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.909E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -4.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0556
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6352  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5807
   Biowin6 (MITI Non-Linear Model):   0.3124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0329
 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):  4.88E-005 Pa (3.66E-007 mm Hg)
  Log Koa (Koawin est  ): 7.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0615 
       Octanol/air (Koa) model:  1.82E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.689 
       Mackay model           :  0.831 
       Octanol/air (Koa) model:  0.00145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.7970 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.075000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.527 Hrs
   Fraction sorbed to airborne particulates (phi): 0.76 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2174
      Log Koc:  3.337 

 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 = 1.965 (BCF = 92.33)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1092  hours   (45.51 days)
    Half-Life from Model Lake : 1.206E+004  hours   (502.7 days)

 Removal In Wastewater Treatment:
    Total removal:              12.20  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.97  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0415          0.956        1000       
   Water     17.9            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  1.18            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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