ChemSpider 2D Image | Butyl [(7-methyl-2-oxo-4-phenyl-2H-chromen-5-yl)oxy]acetate | C22H22O5

Butyl [(7-methyl-2-oxo-4-phenyl-2H-chromen-5-yl)oxy]acetate

  • Molecular FormulaC22H22O5
  • Average mass366.407 Da
  • Monoisotopic mass366.146729 Da
  • ChemSpider ID1285204

More details:

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

(7-Methyl-2-oxo-4-phenyl-2H-chromen-5-yloxy)-acetic acid butyl ester
[(7-Méthyl-2-oxo-4-phényl-2H-chromén-5-yl)oxy]acétate de butyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(7-methyl-2-oxo-4-phenyl-2H-1-benzopyran-5-yl)oxy]-, butyl ester [ACD/Index Name]
Butyl [(7-methyl-2-oxo-4-phenyl-2H-chromen-5-yl)oxy]acetate [ACD/IUPAC Name]
Butyl-[(7-methyl-2-oxo-4-phenyl-2H-chromen-5-yl)oxy]acetat [German] [ACD/IUPAC Name]
307548-16-9 [RN]
AC1LUKHN
AC1Q2XB8
AGN-PC-0K6Z26
butyl 2-((7-methyl-2-oxo-4-phenyl-2H-chromen-5-yl)oxy)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12373351 [DBID]
BAS 00872184 [DBID]
ZINC01797542 [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: 535.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 233.8±30.2 °C
    Index of Refraction: 1.573
    Molar Refractivity: 100.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.37
    ACD/LogD (pH 5.5): 4.80
    ACD/BCF (pH 5.5): 2621.45
    ACD/KOC (pH 5.5): 9740.64
    ACD/LogD (pH 7.4): 4.80
    ACD/BCF (pH 7.4): 2621.45
    ACD/KOC (pH 7.4): 9740.64
    Polar Surface Area: 62 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 305.6±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-010  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  1.502
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.104E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -7.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3446
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8572  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0596  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8080
   Biowin6 (MITI Non-Linear Model):   0.7459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1693
 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):  3.51E-006 Pa (2.63E-008 mm Hg)
  Log Koa (Koawin est  ): 11.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.856 
       Octanol/air (Koa) model:  0.0989 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.888 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.1503 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.378 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.076E+004
      Log Koc:  4.317 

 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 = 2.470 (BCF = 295)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  8.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.399E+006  hours   (5.83E+004 days)
    Half-Life from Model Lake : 1.526E+007  hours   (6.36E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.0661          0.782        1000       
   Water     22.4            360          1000       
   Soil      73.8            720          1000       
   Sediment  3.7             3.24e+003    0          
     Persistence Time: 508 hr

    Click to predict properties on the Chemicalize site


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