Found 689 results

Search term: MF = 'C_{19}H_{22}O_{6}'

ChemSpider 2D Image | Methyl 2-[(8-acetyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]-4-methylpentanoate | C19H22O6

Methyl 2-[(8-acetyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]-4-methylpentanoate

  • Molecular FormulaC19H22O6
  • Average mass346.374 Da
  • Monoisotopic mass346.141632 Da
  • ChemSpider ID2171038

More details:






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

2-[(8-Acétyl-4-méthyl-2-oxo-2H-chromén-7-yl)oxy]-4-méthylpentanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 2-[(8-acetyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]-4-methylpentanoate [ACD/IUPAC Name]
Methyl-2-[(8-acetyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]-4-methylpentanoat [German] [ACD/IUPAC Name]
Pentanoic acid, 2-[(8-acetyl-4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]-4-methyl-, methyl ester [ACD/Index Name]
2-(8-Acetyl-4-methyl-2-oxo-2H-chromen-7-yloxy)-4-methyl-pentanoic acid methyl ester
354130-89-5 [RN]
AC1MFNE0
AGN-PC-0JXIAX
AKOS005447832
MCULE-8847619940
More...

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

AO-375/15244009 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 500.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 219.8±30.2 °C
Index of Refraction: 1.529
Molar Refractivity: 90.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 125.64
ACD/KOC (pH 5.5): 1107.02
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 125.64
ACD/KOC (pH 7.4): 1107.02
Polar Surface Area: 79 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 293.9±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-008  (Modified Grain method)
    Subcooled liquid VP: 3.76E-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):  398.6
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  161.43 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.92E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.246E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -7.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5905
   Biowin2 (Non-Linear Model)     :   0.9142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6830  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7740  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4570
   Biowin6 (MITI Non-Linear Model):   0.1911
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3935
 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):  5.01E-005 Pa (3.76E-007 mm Hg)
  Log Koa (Koawin est  ): 8.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0598 
       Octanol/air (Koa) model:  0.0002 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.684 
       Mackay model           :  0.827 
       Octanol/air (Koa) model:  0.0157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 290.1452 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.542 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    16.200001 E-17 cm3/molecule-sec
      Half-Life =     0.071 Days (at 7E11 mol/cm3)
      Half-Life =      1.698 Hrs
   Fraction sorbed to airborne particulates (phi): 0.755 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33
      Log Koc:  1.519 

 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 = 0.394 (BCF = 2.478)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.376E+006  hours   (5.733E+004 days)
    Half-Life from Model Lake : 1.501E+007  hours   (6.254E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.0186          0.582        1000       
   Water     37.9            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  0.0918          8.1e+003     0          
     Persistence Time: 883 hr




                    

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