ChemSpider 2D Image | [(8-Methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetic acid | C15H16O5

[(8-Methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetic acid

  • Molecular FormulaC15H16O5
  • Average mass276.284 Da
  • Monoisotopic mass276.099762 Da
  • ChemSpider ID768738

More details:






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

[(8-Methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetic acid [ACD/IUPAC Name]
[(8-Methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[(8-methyl-2-oxo-4-propyl-2H-1-benzopyran-7-yl)oxy]- [ACD/Index Name]
Acide [(8-méthyl-2-oxo-4-propyl-2H-chromén-7-yl)oxy]acétique [French] [ACD/IUPAC Name]
(8-Methyl-2-oxo-4-propyl-2H-chromen-7-yloxy)-acetic acid
[(8-Methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]-acetic acid
[(8-METHYL-2-OXO-4-PROPYLCHROMEN-7-YL)OXY]ACETIC ACID
2-((8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy)acetic acid
2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetic acid
2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 471.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 177.0±22.2 °C
Index of Refraction: 1.561
Molar Refractivity: 71.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.53
ACD/LogD (pH 7.4): -0.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 220.6±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-008  (Modified Grain method)
    Subcooled liquid VP: 5.02E-007 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):  132.8
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.723 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.175E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -8.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0495
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9604  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0722  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8230
   Biowin6 (MITI Non-Linear Model):   0.7920
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7350
 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):  6.69E-005 Pa (5.02E-007 mm Hg)
  Log Koa (Koawin est  ): 11.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0448 
       Octanol/air (Koa) model:  0.0757 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.618 
       Mackay model           :  0.782 
       Octanol/air (Koa) model:  0.858 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.3689 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.025 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): 0.7 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.46
      Log Koc:  1.984 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.475E+007  hours   (6.144E+005 days)
    Half-Life from Model Lake : 1.609E+008  hours   (6.702E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.00361         1.35         1000       
   Water     17.3            360          1000       
   Soil      82.5            720          1000       
   Sediment  0.249           3.24e+003    0          
     Persistence Time: 758 hr




                    

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