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ChemSpider 2D Image | 4-Ethoxy-6-methoxy-2H-chromen-2-one | C12H12O4

4-Ethoxy-6-methoxy-2H-chromen-2-one

  • Molecular FormulaC12H12O4
  • Average mass220.221 Da
  • Monoisotopic mass220.073563 Da
  • ChemSpider ID600351

More details:

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

2H-1-Benzopyran-2-one, 4-ethoxy-6-methoxy- [ACD/Index Name]
4-Ethoxy-6-methoxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-Ethoxy-6-methoxy-2H-chromen-2-one [ACD/IUPAC Name]
4-Éthoxy-6-méthoxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
2H-1-Benzopyran-2-one, 4-ethoxy-6-methoxy- (9CI)
4-ethoxy-6-methoxychromen-2-one
4-Ethoxy-6-mEthoxycoumarin
720676-54-0 [RN]
MFCD03412313

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

ZINC00058044 [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: 406.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 184.0±28.8 °C
Index of Refraction: 1.559
Molar Refractivity: 57.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.42
ACD/KOC (pH 5.5): 352.69
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.42
ACD/KOC (pH 7.4): 352.69
Polar Surface Area: 45 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 44.9±5.0 dyne/cm
Molar Volume: 178.1±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-005  (Modified Grain method)
    Subcooled liquid VP: 9.48E-005 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):  2296
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1271.1 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 :   5.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.679E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -5.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6014
   Biowin2 (Non-Linear Model)     :   0.9416
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7859  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8263  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6785
   Biowin6 (MITI Non-Linear Model):   0.6653
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4357
 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):  0.0126 Pa (9.48E-005 mm Hg)
  Log Koa (Koawin est  ): 7.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000237 
       Octanol/air (Koa) model:  2.84E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0085 
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  0.000227 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.3923 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.091 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): 0.0136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.35
      Log Koc:  1.523 

 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 = 0.359 (BCF = 2.286)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.714E+004  hours   (714.1 days)
    Half-Life from Model Lake : 1.871E+005  hours   (7796 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.174           1.61         1000       
   Water     38.4            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0861          3.24e+003    0          
     Persistence Time: 403 hr

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