ChemSpider 2D Image | Methylenebis(4,1-phenyleneoxy-2-hydroxy-3,1-propanediyl) bisacrylate | C25H28O8

Methylenebis(4,1-phenyleneoxy-2-hydroxy-3,1-propanediyl) bisacrylate

  • Molecular FormulaC25H28O8
  • Average mass456.485 Da
  • Monoisotopic mass456.178406 Da
  • ChemSpider ID103590

More details:

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

2-Propenoic acid, methylenebis(4,1-phenyleneoxy-2-hydroxy-3,1-propanediyl) ester [ACD/Index Name]
64448-68-6 [RN]
Bisacrylate de méthylènebis(4,1-phénylèneoxy-2-hydroxy-3,1-propanediyle) [French] [ACD/IUPAC Name]
Methylenbis(4,1-phenylenoxy-2-hydroxy-3,1-propandiyl)-bisacrylat [German] [ACD/IUPAC Name]
Methylenebis(4,1-phenyleneoxy-2-hydroxy-3,1-propanediyl) bisacrylate [ACD/IUPAC Name]
2-HYDROXY-3-[4-({4-[2-HYDROXY-3-(PROP-2-ENOYLOXY)PROPOXY]PHENYL}METHYL)PHENOXY]PROPYL PROP-2-ENOATE
2-Propenoic acid, methylenebis(4,1-phenyleneoxy(2-hydroxy-3,1-propanediyl)) ester
66283-26-9 [RN]
ACRYLIC ACID METHYLENEBIS[4,1-PHENYLENEOXY(2-HYDROXY-3,1-PROPANEDIYL)] ESTER
METHANEDIYLBIS(BENZENE-4,1-DIYLOXY-2-HYDROXYPROPANE-3,1-DIYL) BISPROP-2-ENOATE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 649.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.5±3.0 kJ/mol
Flash Point: 217.2±25.0 °C
Index of Refraction: 1.560
Molar Refractivity: 121.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 150.86
ACD/KOC (pH 5.5): 1261.90
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 150.85
ACD/KOC (pH 7.4): 1261.89
Polar Surface Area: 112 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 374.8±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-014  (Modified Grain method)
    Subcooled liquid VP: 2.21E-012 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):  2.22
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4141 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-017  atm-m3/mole
   Group Method:   1.81E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.465E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -15.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5145
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5996  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9917  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8978
   Biowin6 (MITI Non-Linear Model):   0.8052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2472
 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):  2.95E-010 Pa (2.21E-012 mm Hg)
  Log Koa (Koawin est  ): 18.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+004 
       Octanol/air (Koa) model:  9.93E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.2584 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.164 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  134.6
      Log Koc:  2.129 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.880E-002  L/mol-sec
  Kb Half-Life at pH 8:     164.381  days   
  Kb Half-Life at pH 7:       4.501  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.162 (BCF = 14.52)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.137E+014  hours   (4.738E+012 days)
    Half-Life from Model Lake : 1.241E+015  hours   (5.169E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       4.72e-005       2.26         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.497           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

Click to predict properties on the Chemicalize site


Advertisement