ChemSpider 2D Image | 6-Oxo-10-undecen-2-yl 2,4-dimethoxy-6-vinylbenzoate | C22H30O5

6-Oxo-10-undecen-2-yl 2,4-dimethoxy-6-vinylbenzoate

  • Molecular FormulaC22H30O5
  • Average mass374.471 Da
  • Monoisotopic mass374.209320 Da
  • ChemSpider ID8984720

More details:

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

2,4-Diméthoxy-6-vinylbenzoate de 6-oxo-10-undécén-2-yle [French] [ACD/IUPAC Name]
6-Oxo-10-undecen-2-yl 2,4-dimethoxy-6-vinylbenzoate [ACD/IUPAC Name]
6-Oxo-10-undecen-2-yl-2,4-dimethoxy-6-vinylbenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2-ethenyl-4,6-dimethoxy-, 1-methyl-5-oxo-9-decen-1-yl ester [ACD/Index Name]
1246819-89-5 [RN]
2-Ethenyl-4,6-dimethoxy-benzoic acid 1-methyl-5-oxo-9-decen-1-yl ester
312305-42-3 [RN]
6-oxoundec-10-en-2-yl 2-ethenyl-4,6-dimethoxybenzoate
AGN-PC-0NAXPB
rac 2-Ethenyl-4,6-dimethoxy-benzoic Acid 1-Methyl-5-oxo-9-decen-1-yl Ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 513.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 256.9±18.1 °C
Index of Refraction: 1.516
Molar Refractivity: 108.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 2961.76
ACD/KOC (pH 5.5): 10629.92
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2961.76
ACD/KOC (pH 7.4): 10629.92
Polar Surface Area: 62 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 358.9±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-008  (Modified Grain method)
    Subcooled liquid VP: 1.07E-006 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):  0.08112
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.05532 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-010  atm-m3/mole
   Group Method:   6.58E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.199E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -7.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0141
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3731  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6684  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7506
   Biowin6 (MITI Non-Linear Model):   0.6426
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0914
 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):  0.000143 Pa (1.07E-006 mm Hg)
  Log Koa (Koawin est  ): 13.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.021 
       Octanol/air (Koa) model:  6.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.432 
       Mackay model           :  0.627 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 271.4903 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.366 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 Hrs
   Fraction sorbed to airborne particulates (phi): 0.529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4692
      Log Koc:  3.671 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.084  years  
  Kb Half-Life at pH 7:      10.842  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.568 (BCF = 3702)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.722E+005  hours   (7175 days)
    Half-Life from Model Lake : 1.879E+006  hours   (7.827E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       0.0154          0.849        1000       
   Water     6.5             900          1000       
   Soil      48.7            1.8e+003     1000       
   Sediment  44.8            8.1e+003     0          
     Persistence Time: 2.1e+003 hr

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