ChemSpider 2D Image | YX 4000H | C22H26O4

YX 4000H

  • Molecular FormulaC22H26O4
  • Average mass354.439 Da
  • Monoisotopic mass354.183105 Da
  • ChemSpider ID9145485

More details:

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

2,2'-[(3,3',5,5'-Tetramethyl[1,1'-biphenyl]-4,4'-diyl)bis(oxymethylene)]bis(oxirane)
2,2'-[(3,3',5,5'-Tetramethyl-4,4'-biphenyldiyl)bis(oxymethylen)]dioxiran [German] [ACD/IUPAC Name]
2,2'-[(3,3',5,5'-Tetramethyl-4,4'-biphenyldiyl)bis(oxymethylene)]dioxirane [ACD/IUPAC Name]
2,2'-[(3,3',5,5'-Tétraméthyl-4,4'-biphényldiyl)bis(oxyméthylène)]dioxirane [French] [ACD/IUPAC Name]
2,2'-[(3,3',5,5'-Tetramethylbiphenyl-4,4'-diyl)bis(oxymethylene)]bisoxirane
2,2'-[(3,3',5,5'-Tetramethylbiphenyl-4,4'-diyl)bis(oxymethylene)]dioxirane
4,4'-bis(2,3-epoxypropoxy)-3,3',5,5'-tetramethylbiphenyl
413-900-7 [EINECS]
85954-11-6 [RN]
89118-70-7 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 473.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 131.8±35.6 °C
    Index of Refraction: 1.570
    Molar Refractivity: 101.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 3.99
    ACD/BCF (pH 5.5): 638.77
    ACD/KOC (pH 5.5): 3545.42
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 638.77
    ACD/KOC (pH 7.4): 3545.42
    Polar Surface Area: 44 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 45.0±3.0 dyne/cm
    Molar Volume: 308.4±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.97E-009  (Modified Grain method)
    Subcooled liquid VP: 3.06E-007 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):  0.2163
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10069 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-011  atm-m3/mole
   Group Method:   5.60E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.287E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -8.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3666
   Biowin2 (Non-Linear Model)     :   0.1112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9829  (months      )
   Biowin4 (Primary Survey Model) :   3.1970  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4129
   Biowin6 (MITI Non-Linear Model):   0.0763
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3003
 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):  4.08E-005 Pa (3.06E-007 mm Hg)
  Log Koa (Koawin est  ): 14.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0735 
       Octanol/air (Koa) model:  29.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.726 
       Mackay model           :  0.855 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.4944 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.313 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.791 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2880
      Log Koc:  3.459 

 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 = 3.294 (BCF = 1969)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.455E+007  hours   (1.44E+006 days)
    Half-Life from Model Lake :  3.77E+008  hours   (1.571E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       0.000535        4.62         1000       
   Water     5.39            1.44e+003    1000       
   Soil      69.9            2.88e+003    1000       
   Sediment  24.7            1.3e+004     0          
     Persistence Time: 3.75e+003 hr

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