ChemSpider 2D Image | bisphenol A diglycidyl ether | C21H24O4

bisphenol A diglycidyl ether

  • Molecular FormulaC21H24O4
  • Average mass340.413 Da
  • Monoisotopic mass340.167450 Da
  • ChemSpider ID2199

More details:

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

bisphenol A diglycidyl ether
1675-54-3 [RN]
2,2'-[2,2-Propandiylbis(4,1-phenylenoxymethylen)]dioxiran [German] [ACD/IUPAC Name]
2,2'-[2,2-Propanediylbis(4,1-phenyleneoxymethylene)]dioxirane [ACD/IUPAC Name]
2,2'-[2,2-Propanediylbis(4,1-phénylèneoxyméthylène)]dioxirane [French] [ACD/IUPAC Name]

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

15138_FLUKA [DBID]
Araldite GY 250 [DBID]
Bio1_000378 [DBID]
Bio1_000867 [DBID]
Bio1_001356 [DBID]
Bio2_000188 [DBID]
Bio2_000668 [DBID]
C019273 [DBID]
C14348 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      2-28-37/39 Alfa Aesar L14817
      28-37/39 Alfa Aesar L14817
      36/38-43 Alfa Aesar L14817
      GHS07 Biosynth W-107909
      H315; H317; H319 Biosynth W-107909
      H315-H319-H317 Alfa Aesar L14817
      P261-P280-P305+P351+P338-P362-P363-P501a Alfa Aesar L14817
      P280; P305+P351+P338 Biosynth W-107909
      Warning Alfa Aesar L14817
      Warning Biosynth W-107909
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L14817
    • Bio Activity:

      PPAR? antagonist Tocris Bioscience 1326
      PPAR? pure antagonist with micromolar affinity in 3T3-L1 and 3T3-F442A preadipocyte cells; selective over PPAR? and PPAR?. Antagonizes the ability of rosiglitazone to stimulate transcriptional activit y of PPAR?. Acts as a PPAR? agonist in an ECV304 cell line. Also produces PPAR?-independent apoptosis of tumor cells via several mechanisms. Active in vivo. Tocris Bioscience 1326
  • Gas Chromatography
    • Retention Index (Kovats):

      2538 (estimated with error: 68) NIST Spectra mainlib_291488, replib_27130
    • Retention Index (Normal Alkane):

      2805 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 10 m; Column type: Capillary; Heat rate: 12 K/min; Start T: 60 C; End T: 380 C; End time: 15 min; Start time: 1 min; CAS no: 1675543; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Toth, T.; Garay, F., Separation of novolac resin oligomers and related industrial materials by high temperature capillary gas chromatography, J. Hi. Res. Chromatogr., 17, 1994, 177-179.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 487.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 148.5±32.8 °C
Index of Refraction: 1.569
Molar Refractivity: 95.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 304.75
ACD/KOC (pH 5.5): 2087.43
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 304.75
ACD/KOC (pH 7.4): 2087.43
Polar Surface Area: 44 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 291.3±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-007  (Modified Grain method)
    Subcooled liquid VP: 2.55E-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):  3.685
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73621 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.313E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -8.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0294
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1012  (months      )
   Biowin4 (Primary Survey Model) :   3.3379  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3901
   Biowin6 (MITI Non-Linear Model):   0.0833
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6883
 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):  0.00034 Pa (2.55E-006 mm Hg)
  Log Koa (Koawin est  ): 12.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00882 
       Octanol/air (Koa) model:  0.946 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.242 
       Mackay model           :  0.414 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.9419 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.917 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.328 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1767
      Log Koc:  3.247 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.758E-003  L/mol-sec
  Ka Half-Life at pH 7:     124.917  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.260 (BCF = 182.1)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.461E+007  hours   (1.025E+006 days)
    Half-Life from Model Lake : 2.684E+008  hours   (1.118E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       0.000287        3.84         1000       
   Water     8.71            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.76            1.3e+004     0          
     Persistence Time: 2.89e+003 hr


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