ChemSpider 2D Image | 4-{[6-(Acryloyloxy)hexyl]oxy}benzoic acid | C16H20O5

4-{[6-(Acryloyloxy)hexyl]oxy}benzoic acid

  • Molecular FormulaC16H20O5
  • Average mass292.327 Da
  • Monoisotopic mass292.131073 Da
  • ChemSpider ID2944799

More details:






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

4-{[6-(Acryloyloxy)hexyl]oxy}benzoesäure [German] [ACD/IUPAC Name]
4-{[6-(Acryloyloxy)hexyl]oxy}benzoic acid [ACD/IUPAC Name]
Acide 4-{[6-(acryloyloxy)hexyl]oxy}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[6-[(1-oxo-2-propen-1-yl)oxy]hexyl]oxy]- [ACD/Index Name]
[83883-26-5]
4-((6-(Acryloyloxy)hexyl)oxy)benzoic acid
4-((6-(Acryloyloxy)hexyl)oxy)benzoicacid
4-(6-(acryloyloxy)hexyloxy)benzoic acid
4-(6-ACRYLOXY-HEX-1-YLOXY)BENZOIC ACID
4-(6-acryloxy-hex-1-yloxy)benzoic acid???ws201026???
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-27486]
    • Safety:

      20/21/22 Novochemy [NC-27486]
      20/21/36/37/39 Novochemy [NC-27486]
      GHS07; GHS09 Novochemy [NC-27486]
      H302+H312+H332 W&J PharmaChem, Inc. [203358]
      H332; H403 Novochemy [NC-27486]
      IRRITANT Matrix Scientific 090900
      P301+P310; P337+P313 Novochemy [NC-27486]
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. [203358]
      R52/53 Novochemy [NC-27486]
      Warning Novochemy [NC-27486]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 446.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 160.4±16.7 °C
Index of Refraction: 1.523
Molar Refractivity: 78.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 43.83
ACD/KOC (pH 5.5): 260.26
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.67
Polar Surface Area: 73 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 256.6±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-007  (Modified Grain method)
    Subcooled liquid VP: 4.56E-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):  2.859
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-011  atm-m3/mole
   Group Method:   2.94E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.054E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -8.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0913
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7231  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7398  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1063
   Biowin6 (MITI Non-Linear Model):   0.9690
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0052
 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):  0.000608 Pa (4.56E-006 mm Hg)
  Log Koa (Koawin est  ): 13.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00493 
       Octanol/air (Koa) model:  3.69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.151 
       Mackay model           :  0.283 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.7933 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.689 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): 0.217 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  202.6
      Log Koc:  2.307 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.071E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.061  years  
  Kb Half-Life at pH 7:      10.607  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.405E+007  hours   (1.419E+006 days)
    Half-Life from Model Lake : 3.714E+008  hours   (1.548E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.000251        7.05         1000       
   Water     10.4            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  5.07            8.1e+003     0          
     Persistence Time: 1.94e+003 hr




                    

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