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

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

  • Molecular FormulaC21H20O5
  • Average mass352.380 Da
  • Monoisotopic mass352.131073 Da
  • ChemSpider ID1308961

More details:

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

(2-Oxo-4-phenyl-2H-chromen-7-yloxy)-acetic acid butyl ester
[(2-Oxo-4-phényl-2H-chromén-7-yl)oxy]acétate de butyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(2-oxo-4-phenyl-2H-1-benzopyran-7-yl)oxy]-, butyl ester [ACD/Index Name]
Butyl [(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetate [ACD/IUPAC Name]
Butyl-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetat [German] [ACD/IUPAC Name]
302939-33-9 [RN]
AC1LUPTO
AGN-PC-0K7E7H
AKOS000522171
butyl 2-((2-oxo-4-phenyl-2H-chromen-7-yl)oxy)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/36959566 [DBID]
BAS 00872403 [DBID]
ZINC01903919 [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: 512.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 224.6±30.2 °C
    Index of Refraction: 1.577
    Molar Refractivity: 95.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.85
    ACD/LogD (pH 5.5): 4.46
    ACD/BCF (pH 5.5): 1454.37
    ACD/KOC (pH 5.5): 6389.11
    ACD/LogD (pH 7.4): 4.46
    ACD/BCF (pH 7.4): 1454.37
    ACD/KOC (pH 7.4): 6389.11
    Polar Surface Area: 62 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 289.3±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) =  3.57

 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):  5.362
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47396 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.696E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -7.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2966
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9631  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1483  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8165
   Biowin6 (MITI Non-Linear Model):   0.7849
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4457
 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):  6.88E-006 Pa (5.16E-008 mm Hg)
  Log Koa (Koawin est  ): 11.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.436 
       Octanol/air (Koa) model:  0.0308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.711 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.4323 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.160 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): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.256E+004
      Log Koc:  4.099 

 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 = 2.048 (BCF = 111.8)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  7.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.514E+006  hours   (6.308E+004 days)
    Half-Life from Model Lake : 1.652E+007  hours   (6.881E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.0652          0.871        1000       
   Water     22.3            360          1000       
   Soil      76.5            720          1000       
   Sediment  1.14            3.24e+003    0          
     Persistence Time: 522 hr

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