ChemSpider 2D Image | Benzyl [(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetate | C21H20O5

Benzyl [(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetate

  • Molecular FormulaC21H20O5
  • Average mass352.380 Da
  • Monoisotopic mass352.131073 Da
  • ChemSpider ID998936

More details:

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

[(2-Oxo-4-propyl-2H-chromén-7-yl)oxy]acétate de benzyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(2-oxo-4-propyl-2H-1-benzopyran-7-yl)oxy]-, phenylmethyl ester [ACD/Index Name]
Benzyl [(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetate [ACD/IUPAC Name]
Benzyl-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetat [German] [ACD/IUPAC Name]
307546-65-2 [RN]
benzyl 2-((2-oxo-4-propyl-2H-chromen-7-yl)oxy)acetate
benzyl 2-(2-oxo-4-propylchromen-7-yl)oxyacetate
benzyl 2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetate
phenylmethyl 2-(2-oxo-4-propylchromen-7-yloxy)acetate

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

ChemDiv3_001744 [DBID]
ZINC00941163 [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: 519.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 228.0±30.2 °C
    Index of Refraction: 1.575
    Molar Refractivity: 95.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.52
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 644.97
    ACD/KOC (pH 5.5): 3570.02
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 644.97
    ACD/KOC (pH 7.4): 3570.02
    Polar Surface Area: 62 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 290.4±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.9E-010  (Modified Grain method)
    Subcooled liquid VP: 5.16E-008 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):  1.107
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.728E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -7.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1881
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6647  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8793  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7114
   Biowin6 (MITI Non-Linear Model):   0.6771
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7301
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.88E-006 Pa (5.16E-008 mm Hg)
  Log Koa (Koawin est  ): 11.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.436 
       Octanol/air (Koa) model:  0.0914 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.88 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.8363 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.076 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): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.23E+004
      Log Koc:  4.090 

 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 = 2.666 (BCF = 463.6)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.137E+005  hours   (2.974E+004 days)
    Half-Life from Model Lake : 7.786E+006  hours   (3.244E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.0422          1.36         1000       
   Water     14.6            900          1000       
   Soil      77.3            1.8e+003     1000       
   Sediment  8.11            8.1e+003     0          
     Persistence Time: 1.28e+003 hr

    Click to predict properties on the Chemicalize site


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