ChemSpider 2D Image | 4-Methyl-2-oxo-2H-chromen-7-yl 4-nonylbenzoate | C26H30O4

4-Methyl-2-oxo-2H-chromen-7-yl 4-nonylbenzoate

  • Molecular FormulaC26H30O4
  • Average mass406.514 Da
  • Monoisotopic mass406.214417 Da
  • ChemSpider ID2543760

More details:

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

4-Methyl-2-oxo-2H-chromen-7-yl 4-nonylbenzoate [ACD/IUPAC Name]
4-Methyl-2-oxo-2H-chromen-7-yl-4-nonylbenzoat [German] [ACD/IUPAC Name]
4-Nonylbenzoate de 4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-nonyl-, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester [ACD/Index Name]
4-METHYL-2-OXOCHROMEN-7-YL 4-NONYLBENZOATE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 557.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 279.0±28.5 °C
Index of Refraction: 1.557
Molar Refractivity: 118.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 8.51
ACD/LogD (pH 5.5): 8.83
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1510675.13
ACD/LogD (pH 7.4): 8.83
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1510675.13
Polar Surface Area: 53 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 366.9±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) =  7.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-011  (Modified Grain method)
    Subcooled liquid VP: 4.55E-009 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):  0.002806
       log Kow used: 7.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0007174 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.844E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.02  (KowWin est)
  Log Kaw used:  -3.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0655
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8047  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9197  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5389
   Biowin6 (MITI Non-Linear Model):   0.3095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0872
 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):  6.07E-007 Pa (4.55E-009 mm Hg)
  Log Koa (Koawin est  ): 10.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.95 
       Octanol/air (Koa) model:  0.00411 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.248 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.0299 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.075000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.527 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.403E+005
      Log Koc:  5.532 

 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 = 3.279 (BCF = 1900)
       log Kow used: 7.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      79.21  hours   (3.301 days)
    Half-Life from Model Lake :       1033  hours   (43.05 days)

 Removal In Wastewater Treatment:
    Total removal:              93.85  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       0.0359          0.948        1000       
   Water     4.15            360          1000       
   Soil      29.7            720          1000       
   Sediment  66.1            3.24e+003    0          
     Persistence Time: 1.21e+003 hr

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