ChemSpider 2D Image | 4-Ethoxycoumarin | C11H10O3

4-Ethoxycoumarin

  • Molecular FormulaC11H10O3
  • Average mass190.195 Da
  • Monoisotopic mass190.062988 Da
  • ChemSpider ID600115

More details:

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

2H-1-Benzopyran-2-one, 4-ethoxy- [ACD/Index Name]
35817-27-7 [RN]
4-Ethoxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-Ethoxy-2H-chromen-2-one [ACD/IUPAC Name]
4-Éthoxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
4-ethoxychromen-2-one
4-Ethoxycoumarin
MFCD00052755 [MDL number]
[35817-27-7] [RN]
2-[3-(4-chlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

544256_ALDRICH [DBID]
CCRIS 4693 [DBID]
Maybridge1_007528 [DBID]
ZINC00057720 [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: 356.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.1±3.0 kJ/mol
Flash Point: 148.4±21.1 °C
Index of Refraction: 1.570
Molar Refractivity: 51.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.49
ACD/KOC (pH 5.5): 534.95
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.49
ACD/KOC (pH 7.4): 534.95
Polar Surface Area: 36 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 44.4±5.0 dyne/cm
Molar Volume: 155.9±5.0 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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000102  (Modified Grain method)
    Subcooled liquid VP: 0.000355 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):  3846
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2333 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 :   8.57E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.637E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -4.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4838
   Biowin2 (Non-Linear Model)     :   0.7227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9104  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7925  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5804
   Biowin6 (MITI Non-Linear Model):   0.5822
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2419
 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):  0.0473 Pa (0.000355 mm Hg)
  Log Koa (Koawin est  ): 5.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.34E-005 
       Octanol/air (Koa) model:  1.36E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00228 
       Mackay model           :  0.00504 
       Octanol/air (Koa) model:  1.09E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.6035 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.696 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00366 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.85
      Log Koc:  1.671 

 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 = 0.297 (BCF = 1.981)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  8.57E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      943.6  hours   (39.32 days)
    Half-Life from Model Lake : 1.041E+004  hours   (433.7 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.24            1.76         1000       
   Water     41.3            360          1000       
   Soil      58.4            720          1000       
   Sediment  0.0894          3.24e+003    0          
     Persistence Time: 365 hr

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