ChemSpider 2D Image | Allyl [(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetate | C16H16O5

Allyl [(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetate

  • Molecular FormulaC16H16O5
  • Average mass288.295 Da
  • Monoisotopic mass288.099762 Da
  • ChemSpider ID1682093

More details:






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

[(3,4-Diméthyl-2-oxo-2H-chromén-7-yl)oxy]acétate d'allyle [French] [ACD/IUPAC Name]
2-[(3,4-dimethyl-2-oxo-1-benzopyran-7-yl)oxy]acetic acid prop-2-enyl ester
Acetic acid, 2-[(3,4-dimethyl-2-oxo-2H-1-benzopyran-7-yl)oxy]-, 2-propen-1-yl ester [ACD/Index Name]
Allyl [(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetate [ACD/IUPAC Name]
Allyl-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetat [German] [ACD/IUPAC Name]
(3,4-Dimethyl-2-oxo-2H-chromen-7-yloxy)-acetic acid allyl ester
431066-35-2 [RN]
C16H16O5
MFCD03029587
prop-2-en-1-yl [(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000111535 [DBID]
SMR000107457 [DBID]
ZINC02898786 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 439.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.6±3.0 kJ/mol
Flash Point: 195.1±28.8 °C
Index of Refraction: 1.541
Molar Refractivity: 75.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.88
ACD/KOC (pH 5.5): 952.78
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.88
ACD/KOC (pH 7.4): 952.78
Polar Surface Area: 62 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 241.7±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-007  (Modified Grain method)
    Subcooled liquid VP: 3.64E-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):  33.98
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.862 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.954E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -6.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0906
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7844  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9668  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8800
   Biowin6 (MITI Non-Linear Model):   0.8534
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7438
 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):  0.000485 Pa (3.64E-006 mm Hg)
  Log Koa (Koawin est  ): 9.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00618 
       Octanol/air (Koa) model:  0.000316 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.183 
       Mackay model           :  0.331 
       Octanol/air (Koa) model:  0.0247 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.1833 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.439 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    89.924995 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.351 Min
   Fraction sorbed to airborne particulates (phi): 0.257 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  492.6
      Log Koc:  2.693 

 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 = 1.668 (BCF = 46.51)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.458E+004  hours   (1858 days)
    Half-Life from Model Lake : 4.865E+005  hours   (2.027E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       0.0273          0.276        1000       
   Water     24.9            360          1000       
   Soil      74.6            720          1000       
   Sediment  0.475           3.24e+003    0          
     Persistence Time: 469 hr




                    

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