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Search term: MF = 'C_{20}H_{26}O_{5}'

ChemSpider 2D Image | 2-[(3-Hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid | C20H26O5

2-[(3-Hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid

  • Molecular FormulaC20H26O5
  • Average mass346.417 Da
  • Monoisotopic mass346.178009 Da
  • ChemSpider ID17460235

More details:






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

2-[(3-Hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid [ACD/IUPAC Name]
2-[(3-Hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propansäure [German] [ACD/IUPAC Name]
Acide 2-[(3-hexyl-4,8-diméthyl-2-oxo-2H-chromén-7-yl)oxy]propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-1-benzopyran-7-yl)oxy]- [ACD/Index Name]
2-((3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy)propanoic acid
2-(3-Hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yloxy)-propionic acid
2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoic acid
2-[(3-Hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)-oxy]propanoic acid
438030-17-2 [RN]
MFCD03016391 [MDL number]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 509.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 176.3±23.6 °C
Index of Refraction: 1.533
Molar Refractivity: 94.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 28.26
ACD/KOC (pH 5.5): 80.17
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 1.55
ACD/KOC (pH 7.4): 4.39
Polar Surface Area: 73 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 305.0±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-010  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  0.4252
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48293 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.045E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -7.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1245
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1038  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2401  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6572
   Biowin6 (MITI Non-Linear Model):   0.5204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2177
 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):  3.73E-006 Pa (2.8E-008 mm Hg)
  Log Koa (Koawin est  ): 13.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.804 
       Octanol/air (Koa) model:  4.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.5988 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.592 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1689
      Log Koc:  3.228 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.395E+006  hours   (1.415E+005 days)
    Half-Life from Model Lake : 3.703E+007  hours   (1.543E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.018           0.283        1000       
   Water     13.8            360          1000       
   Soil      52.9            720          1000       
   Sediment  33.3            3.24e+003    0          
     Persistence Time: 698 hr




                    

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