ChemSpider 2D Image | 4-Methyl-2-oxo-3-propyl-2H-chromen-7-yl nonanoate | C22H30O4

4-Methyl-2-oxo-3-propyl-2H-chromen-7-yl nonanoate

  • Molecular FormulaC22H30O4
  • Average mass358.471 Da
  • Monoisotopic mass358.214417 Da
  • ChemSpider ID1294758

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

4-Methyl-2-oxo-3-propyl-2H-chromen-7-yl nonanoate [ACD/IUPAC Name]
4-Methyl-2-oxo-3-propyl-2H-chromen-7-yl-nonanoat [German] [ACD/IUPAC Name]
Nonanoate de 4-méthyl-2-oxo-3-propyl-2H-chromén-7-yle [French] [ACD/IUPAC Name]
Nonanoic acid 4-methyl-2-oxo-3-propyl-2H-chromen-7-yl ester
Nonanoic acid, 4-methyl-2-oxo-3-propyl-2H-1-benzopyran-7-yl ester [ACD/Index Name]
(4-methyl-2-oxo-3-propylchromen-7-yl) nonanoate
331761-30-9 [RN]
4-METHYL-2-OXO-3-PROPYLCHROMEN-7-YL NONANOATE
AC1LUF3Q
AGN-PC-0K74UD
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11480576 [DBID]
BAS 00584704 [DBID]
ZINC01826812 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 486.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.2±3.0 kJ/mol
    Flash Point: 239.1±25.7 °C
    Index of Refraction: 1.512
    Molar Refractivity: 102.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 7.23
    ACD/LogD (pH 5.5): 7.41
    ACD/BCF (pH 5.5): 254295.27
    ACD/KOC (pH 5.5): 257463.73
    ACD/LogD (pH 7.4): 7.41
    ACD/BCF (pH 7.4): 254295.27
    ACD/KOC (pH 7.4): 257463.73
    Polar Surface Area: 53 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 37.6±3.0 dyne/cm
    Molar Volume: 340.3±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) =  7.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-009  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  0.003184
       log Kow used: 7.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.006332 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.637E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.30  (KowWin est)
  Log Kaw used:  -3.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0337
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9857  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0575  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8038
   Biowin6 (MITI Non-Linear Model):   0.7947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5710
 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):  1.73E-005 Pa (1.3E-007 mm Hg)
  Log Koa (Koawin est  ): 11.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  0.0456 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.862 
       Mackay model           :  0.933 
       Octanol/air (Koa) model:  0.785 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.7882 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.478 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): 0.897 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.842E+004
      Log Koc:  4.685 

 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 = 2.893 (BCF = 782.3)
       log Kow used: 7.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      423.4  hours   (17.64 days)
    Half-Life from Model Lake :       4778  hours   (199.1 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.0113          0.292        1000       
   Water     3.97            360          1000       
   Soil      28.7            720          1000       
   Sediment  67.3            3.24e+003    0          
     Persistence Time: 1.22e+003 hr

    Click to predict properties on the Chemicalize site


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