ChemSpider 2D Image | 6-(4-Hydroxyphenoxy)hexyl acrylate | C15H20O4

6-(4-Hydroxyphenoxy)hexyl acrylate

  • Molecular FormulaC15H20O4
  • Average mass264.317 Da
  • Monoisotopic mass264.136169 Da
  • ChemSpider ID13436159

More details:

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

161841-12-9 [RN]
2-Propenoic acid, 6-(4-hydroxyphenoxy)hexyl ester [ACD/Index Name]
6-(4-Hydroxyphenoxy)hexyl acrylate [ACD/IUPAC Name]
6-(4-hydroxyphenoxy)hexyl prop-2-enoate
6-(4-Hydroxyphenoxy)hexyl-acrylat [German] [ACD/IUPAC Name]
Acrylate de 6-(4-hydroxyphénoxy)hexyle [French] [ACD/IUPAC Name]
2-Propenoic acid,6-(4-hydroxyphenoxy)hexyl ester
4-((6-(Acryloyloxy)hexyl)oxy)phenol
4-(6-acryloxy-hex-1-yloxy)phenol
4-(6-ACRYLOXY-HEX-1-YL-OXY)PHENOL
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 407.6±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±3.0 kJ/mol
    Flash Point: 147.0±16.7 °C
    Index of Refraction: 1.517
    Molar Refractivity: 73.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 163.95
    ACD/KOC (pH 5.5): 1339.33
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 163.76
    ACD/KOC (pH 7.4): 1337.78
    Polar Surface Area: 56 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 40.3±3.0 dyne/cm
    Molar Volume: 242.5±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-006  (Modified Grain method)
    Subcooled liquid VP: 1.61E-005 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):  32.01
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.107 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-010  atm-m3/mole
   Group Method:   4.25E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.977E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -8.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0436
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7535  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8122  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8769
   Biowin6 (MITI Non-Linear Model):   0.9085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8203
 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):  0.00215 Pa (1.61E-005 mm Hg)
  Log Koa (Koawin est  ): 12.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0014 
       Octanol/air (Koa) model:  0.304 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0481 
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.2793 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.322 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0743 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3747
      Log Koc:  3.574 

 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 = 2.337 (BCF = 217.4)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.24E+006  hours   (9.332E+004 days)
    Half-Life from Model Lake : 2.443E+007  hours   (1.018E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.00756         4.51         1000       
   Water     15.9            360          1000       
   Soil      82.4            720          1000       
   Sediment  1.77            3.24e+003    0          
     Persistence Time: 785 hr

    Click to predict properties on the Chemicalize site


    Advertisement