ChemSpider 2D Image | 3,4-Bis{[6-(acryloyloxy)hexyl]oxy}benzoic acid | C25H34O8

3,4-Bis{[6-(acryloyloxy)hexyl]oxy}benzoic acid

  • Molecular FormulaC25H34O8
  • Average mass462.533 Da
  • Monoisotopic mass462.225372 Da
  • ChemSpider ID9492148

More details:

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

3,4-Bis{[6-(acryloyloxy)hexyl]oxy}benzoesäure [German] [ACD/IUPAC Name]
3,4-Bis{[6-(acryloyloxy)hexyl]oxy}benzoic acid [ACD/IUPAC Name]
Acide 3,4-bis{[6-(acryloyloxy)hexyl]oxy}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3,4-bis[[6-[(1-oxo-2-propen-1-yl)oxy]hexyl]oxy]- [ACD/Index Name]
277761-25-8 [RN]
3,4-BIS({[6-(PROP-2-ENOYLOXY)HEXYL]OXY})BENZOIC ACID
3,4-di-(6-acryloyloxyhexyloxy)benzoic acid
BENZOIC ACID, 3,4-BIS[[6-[(1-OXO-2-PROPENYL)OXY]HEXYL]OXY]-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 600.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 194.5±25.0 °C
Index of Refraction: 1.513
Molar Refractivity: 123.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 1
ACD/LogP: 6.32
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 437.83
ACD/KOC (pH 5.5): 1236.05
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 10.69
ACD/KOC (pH 7.4): 30.18
Polar Surface Area: 108 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 411.2±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) =  6.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-011  (Modified Grain method)
    Subcooled liquid VP: 3.38E-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):  0.006041
       log Kow used: 6.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0005754 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-014  atm-m3/mole
   Group Method:   1.90E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.771E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.22  (KowWin est)
  Log Kaw used:  -12.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3164
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4291  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8003  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.4458
   Biowin6 (MITI Non-Linear Model):   0.9922
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3858
 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):  4.51E-007 Pa (3.38E-009 mm Hg)
  Log Koa (Koawin est  ): 18.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.66 
       Octanol/air (Koa) model:  9.77E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.0293 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.138 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2891
      Log Koc:  3.461 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.141E-002  L/mol-sec
  Kb Half-Life at pH 8:     193.710  days   
  Kb Half-Life at pH 7:       5.303  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.750 (BCF = 56.23)
       log Kow used: 6.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.627E+010  hours   (2.761E+009 days)
    Half-Life from Model Lake :  7.23E+011  hours   (3.012E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.90  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.12  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       2.75e-005       4.06         1000       
   Water     2.67            900          1000       
   Soil      45.7            1.8e+003     1000       
   Sediment  51.7            8.1e+003     0          
     Persistence Time: 3.6e+003 hr

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