ChemSpider 2D Image | 1,1'-[Oxybis(methylene)]dipyrene | C34H22O

1,1'-[Oxybis(methylene)]dipyrene

  • Molecular FormulaC34H22O
  • Average mass446.538 Da
  • Monoisotopic mass446.167053 Da
  • ChemSpider ID151318

More details:

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

1,1'-(Oxydimethylen)dipyren [German] [ACD/IUPAC Name]
1,1'-(Oxydiméthylène)dipyrène [French] [ACD/IUPAC Name]
1,1'-[Oxybis(methylene)]dipyrene [ACD/IUPAC Name]
Pyrene, 1,1'-(oxybis(methylene))bis-
Pyrene, 1,1'-[oxybis(methylene)]bis- [ACD/Index Name]
1-[(PYREN-1-YLMETHOXY)METHYL]PYRENE
1-{[(PYREN-1-YL)METHOXY]METHYL}PYRENE
74833-81-1 [RN]
Bis(1-pyrenylmethyl) Ether
Bis(1-pyrenylmethyl)ether
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 671.9±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 95.2±3.0 kJ/mol
    Flash Point: 408.8±10.6 °C
    Index of Refraction: 1.891
    Molar Refractivity: 154.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 9.85
    ACD/LogD (pH 5.5): 9.17
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 2332792.25
    ACD/LogD (pH 7.4): 9.17
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 2332792.25
    Polar Surface Area: 9 Å2
    Polarizability: 61.2±0.5 10-24cm3
    Surface Tension: 68.1±3.0 dyne/cm
    Molar Volume: 334.4±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) =  9.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.91E-016  (Modified Grain method)
    Subcooled liquid VP: 7.03E-013 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):  1.228e-006
       log Kow used: 9.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4655e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-011  atm-m3/mole
   Group Method:   2.50E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.306E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.36  (KowWin est)
  Log Kaw used:  -9.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1270
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6050  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.7893  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5784
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1536
 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):  9.37E-011 Pa (7.03E-013 mm Hg)
  Log Koa (Koawin est  ): 18.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.2E+004 
       Octanol/air (Koa) model:  1.04E+006 
   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 = 211.3948 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.832E+008
      Log Koc:  8.583 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.573 (BCF = 37.43)
       log Kow used: 9.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.949E+010  hours   (2.062E+009 days)
    Half-Life from Model Lake : 5.399E+011  hours   (2.25E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00467         1.21         1000       
   Water     0.729           4.32e+003    1000       
   Soil      41              8.64e+003    1000       
   Sediment  58.3            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

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