ChemSpider 2D Image | Resorcinol diglycidyl ether | C12H14O4

Resorcinol diglycidyl ether

  • Molecular FormulaC12H14O4
  • Average mass222.237 Da
  • Monoisotopic mass222.089203 Da
  • ChemSpider ID7305

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

Resorcinol diglycidyl ether
1,3-BENZENDIOL BIS(2-PROPENYL)ETHER BISEPOXIDE
1,3-Bis(2,3-epoxypropoxy)benzene
1,3-Bis(glycidyloxy)benzene
1,3-DIGLYCIDYLOXYBENZENE
101-90-6 [RN]
2,2'-[1,3-Phenylenbis(oxymethylen)]dioxiran [German] [ACD/IUPAC Name]
2,2'-[1,3-Phenylenebis(oxymethylene)]dioxirane [ACD/IUPAC Name]
2,2'-[1,3-Phénylènebis(oxyméthylène)]dioxirane [French] [ACD/IUPAC Name]
2,2'-[Benzene-1,3-diylbis(oxymethanediyl)]dioxirane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

470945_ALDRICH [DBID]
BRN 0203671 [DBID]
CCRIS 1424 [DBID]
ere 1359 [DBID]
HSDB 4166 [DBID]
NCGC00091808-01 [DBID]
NCI-C54966 [DBID]
NCIOpen2_003997 [DBID]
NSC 76621 [DBID]
NSC76621 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 364.3±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.6±3.0 kJ/mol
Flash Point: 156.6±26.4 °C
Index of Refraction: 1.557
Molar Refractivity: 57.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 2.52
ACD/KOC (pH 5.5): 67.53
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 2.52
ACD/KOC (pH 7.4): 67.53
Polar Surface Area: 44 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 178.1±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000782  (Modified Grain method)
    MP  (exp database):  42.5 deg C
    Subcooled liquid VP: 0.00113 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):  2957
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2113.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-010  atm-m3/mole
   Group Method:   5.35E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.733E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -7.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2108
   Biowin2 (Non-Linear Model)     :   0.0752
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5745  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6619  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6404
   Biowin6 (MITI Non-Linear Model):   0.5236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1867
 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):  0.151 Pa (0.00113 mm Hg)
  Log Koa (Koawin est  ): 9.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E-005 
       Octanol/air (Koa) model:  0.000364 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000719 
       Mackay model           :  0.00159 
       Octanol/air (Koa) model:  0.0283 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.0121 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.597 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.2
      Log Koc:  1.009 

 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 = 0.250 (BCF = 1.78)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.117E+006  hours   (1.299E+005 days)
    Half-Life from Model Lake : 3.401E+007  hours   (1.417E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.00333         1.19         1000       
   Water     37.9            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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