ChemSpider 2D Image | Ethyl 8-methoxy-2H-chromene-3-carboxylate | C13H14O4

Ethyl 8-methoxy-2H-chromene-3-carboxylate

  • Molecular FormulaC13H14O4
  • Average mass234.248 Da
  • Monoisotopic mass234.089203 Da
  • ChemSpider ID621062

More details:

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

2H-1-Benzopyran-3-carboxylic acid, 8-methoxy-, ethyl ester [ACD/Index Name]
8-Méthoxy-2H-chromène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 8-methoxy-2H-chromene-3-carboxylate [ACD/IUPAC Name]
Ethyl-8-methoxy-2H-chromen-3-carboxylat [German] [ACD/IUPAC Name]
112904-72-0 [RN]
8-METHOXY-2H-CHROMENE-3-CARBOXYLIC ACID ETHYL ESTER
AC1LEGYT
ACMC-20mh68
AGN-PC-0JVAUU
CTK0D0793
More...

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

ZINC00104403 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 354.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 156.6±27.9 °C
Index of Refraction: 1.542
Molar Refractivity: 61.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.38
ACD/KOC (pH 5.5): 550.82
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.38
ACD/KOC (pH 7.4): 550.82
Polar Surface Area: 45 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 196.7±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.39E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000472 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):  86.67
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.911 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 :   1.00E-008  atm-m3/mole
   Group Method:   9.74E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.339E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -6.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0740
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7055  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8930  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8502
   Biowin6 (MITI Non-Linear Model):   0.8753
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7510
 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):  0.0629 Pa (0.000472 mm Hg)
  Log Koa (Koawin est  ): 9.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.77E-005 
       Octanol/air (Koa) model:  0.000535 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00172 
       Mackay model           :  0.0038 
       Octanol/air (Koa) model:  0.041 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.0917 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.288 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
   Fraction sorbed to airborne particulates (phi): 0.00276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  262.4
      Log Koc:  2.419 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.574 (BCF = 37.53)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      921.6  hours   (38.4 days)
    Half-Life from Model Lake : 1.018E+004  hours   (424.2 days)

 Removal In Wastewater Treatment:
    Total removal:               5.34  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.16  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       0.0665          1.4          1000       
   Water     19.9            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.405           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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