ChemSpider 2D Image | MFCD02079596 | C15H16O5

MFCD02079596

  • Molecular FormulaC15H16O5
  • Average mass276.284 Da
  • Monoisotopic mass276.099762 Da
  • ChemSpider ID2067733

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

(4-Methyl-2-oxo-2H-chromen-7-yloxy)-acetic acid isopropyl ester
[(4-Méthyl-2-oxo-2H-chromén-7-yl)oxy]acétate d'isopropyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]-, 1-methylethyl ester [ACD/Index Name]
ISOPROPYL ((4-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY)ACETATE
Isopropyl [(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetate [ACD/IUPAC Name]
Isopropyl-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetat [German] [ACD/IUPAC Name]
MFCD02079596
307546-44-7 [RN]
AC1MDE4X
AGN-PC-0KL4Q0
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03108634 [DBID]
BIM-0031323.P001 [DBID]
CBMicro_031358 [DBID]
MixCom6_001662 [DBID]
ZINC04029192 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 418.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 185.8±28.8 °C
Index of Refraction: 1.536
Molar Refractivity: 71.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.93
ACD/KOC (pH 5.5): 538.72
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.93
ACD/KOC (pH 7.4): 538.72
Polar Surface Area: 62 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 229.0±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.27E-007  (Modified Grain method)
    Subcooled liquid VP: 9.3E-006 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):  103.2
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.086 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.561E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -6.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0963
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8109  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9842  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8037
   Biowin6 (MITI Non-Linear Model):   0.8237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6194
 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):  0.00124 Pa (9.3E-006 mm Hg)
  Log Koa (Koawin est  ): 8.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00242 
       Octanol/air (Koa) model:  0.000122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0804 
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  0.00968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.6064 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.267 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): 0.121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  244.6
      Log Koc:  2.389 

 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 = 1.295 (BCF = 19.7)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.095E+004  hours   (2123 days)
    Half-Life from Model Lake :  5.56E+005  hours   (2.317E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       0.105           1.4          1000       
   Water     24.5            360          1000       
   Soil      75.2            720          1000       
   Sediment  0.197           3.24e+003    0          
     Persistence Time: 507 hr




                    

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