ChemSpider 2D Image | 4-{[11-(Acryloyloxy)undecyl]oxy}benzoic acid | C21H30O5

4-{[11-(Acryloyloxy)undecyl]oxy}benzoic acid

  • Molecular FormulaC21H30O5
  • Average mass362.460 Da
  • Monoisotopic mass362.209320 Da
  • ChemSpider ID14084666

More details:

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

106620-90-0 [RN]
4-{[11-(Acryloyloxy)undecyl]oxy}benzoesäure [German] [ACD/IUPAC Name]
4-{[11-(Acryloyloxy)undecyl]oxy}benzoic acid [ACD/IUPAC Name]
Acide 4-{[11-(acryloyloxy)undécyl]oxy}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[11-[(1-oxo-2-propen-1-yl)oxy]undecyl]oxy]- [ACD/Index Name]
Benzoic acid, 4-[[11-[(1-oxo-2-propenyl)oxy]undecyl]oxy]-
4-((11-(Acryloyloxy)undecyl)oxy)benzoic acid
4-(11-Acryloyloxyundecyloxy)benzoic acid
4-{[11-(prop-2-enoyloxy)undecyl]oxy}benzoic acid
MFCD23098832

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

    Density: 1.1±0.0 g/cm3
    Boiling Point: 490.3±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±0.0 kJ/mol
    Flash Point: 163.0±0.0 °C
    Index of Refraction: 1.510
    Molar Refractivity: 101.6±0.0 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 16
    #Rule of 5 Violations: 1
    ACD/LogP: 6.78
    ACD/LogD (pH 5.5): 5.72
    ACD/BCF (pH 5.5): 7318.50
    ACD/KOC (pH 5.5): 10161.08
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 159.22
    ACD/KOC (pH 7.4): 221.06
    Polar Surface Area: 73 Å2
    Polarizability: 40.3±0.0 10-24cm3
    Surface Tension: 40.8±0.0 dyne/cm
    Molar Volume: 339.1±0.0 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) =  6.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-009  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  0.008752
       log Kow used: 6.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0029171 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-010  atm-m3/mole
   Group Method:   1.65E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.657E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.76  (KowWin est)
  Log Kaw used:  -8.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0579
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5681  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6386  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1447
   Biowin6 (MITI Non-Linear Model):   0.9725
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1351
 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):  2.24E-005 Pa (1.68E-007 mm Hg)
  Log Koa (Koawin est  ): 15.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  252 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.829 
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.8585 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.066 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4324
      Log Koc:  3.636 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.224E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.381  years  
  Kb Half-Life at pH 7:      23.812  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.750 (BCF = 56.23)
       log Kow used: 6.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.756E+006  hours   (2.815E+005 days)
    Half-Life from Model Lake :  7.37E+007  hours   (3.071E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.93  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       0.00417         5.9          1000       
   Water     1.94            900          1000       
   Soil      41.3            1.8e+003     1000       
   Sediment  56.8            8.1e+003     0          
     Persistence Time: 3.87e+003 hr

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