ChemSpider 2D Image | MFCD00514071 | C14H14O5

MFCD00514071

  • Molecular FormulaC14H14O5
  • Average mass262.258 Da
  • Monoisotopic mass262.084137 Da
  • ChemSpider ID216493

More details:

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

(4-Methyl-2-oxo-2H-chromen-7-yloxy)-acetic acid ethyl ester
[(4-Méthyl-2-oxo-2H-chromén-7-yl)oxy]acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]-, ethyl ester [ACD/Index Name]
Ethyl [(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetate [ACD/IUPAC Name]
ethyl 2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetate
Ethyl-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetat [German] [ACD/IUPAC Name]
MFCD00514071
5,5-Dimethyl-2-(1-o-tolylamino-propylidene)-cyclohexane-1,3-dione
5614-82-4 [RN]
6344-39-4 [RN]
More...

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

BAS 00556313 [DBID]
NCI60_005237 [DBID]
NSC61738 [DBID]
TimTec1_008199 [DBID]
ZINC00123496 [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: 413.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.6±3.0 kJ/mol
    Flash Point: 184.8±28.8 °C
    Index of Refraction: 1.543
    Molar Refractivity: 66.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 28.96
    ACD/KOC (pH 5.5): 387.22
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 28.96
    ACD/KOC (pH 7.4): 387.22
    Polar Surface Area: 62 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 212.1±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.53E-007  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  281.8
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.167E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -6.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1030
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8419  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0044  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9451
   Biowin6 (MITI Non-Linear Model):   0.9210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8908
 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):  0.0016 Pa (1.2E-005 mm Hg)
  Log Koa (Koawin est  ): 8.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00187 
       Octanol/air (Koa) model:  6.17E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0634 
       Mackay model           :  0.13 
       Octanol/air (Koa) model:  0.00491 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.8295 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.341 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): 0.0969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  158.2
      Log Koc:  2.199 

 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 = 0.973 (BCF = 9.397)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.585E+004  hours   (2744 days)
    Half-Life from Model Lake : 7.185E+005  hours   (2.994E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.1             1.41         1000       
   Water     26.8            360          1000       
   Soil      73              720          1000       
   Sediment  0.116           3.24e+003    0          
     Persistence Time: 502 hr

    Click to predict properties on the Chemicalize site


    Advertisement