ChemSpider 2D Image | {1,4-Butanediylbis[oxy(2-hydroxy-4,1-phenylene)]}bis(phenylmethanone) | C30H26O6

{1,4-Butanediylbis[oxy(2-hydroxy-4,1-phenylene)]}bis(phenylmethanone)

  • Molecular FormulaC30H26O6
  • Average mass482.524 Da
  • Monoisotopic mass482.172943 Da
  • ChemSpider ID11646035

More details:

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

{1,4-Butandiylbis[oxy(2-hydroxy-4,1-phenylen)]}bis(phenylmethanon) [German] [ACD/IUPAC Name]
{1,4-Butanediylbis[oxy(2-hydroxy-4,1-phenylene)]}bis(phenylmethanone) [ACD/IUPAC Name]
{1,4-Butanediylbis[oxy(2-hydroxy-4,1-phénylène)]}bis(phénylméthanone) [French] [ACD/IUPAC Name]
{Butane-1,4-diylbis[oxy(2-hydroxy-4,1-phenylene)]}bis(phenylmethanone)
23911-80-0 [RN]
Methanone, 1,1'-[1,4-butanediylbis[oxy(2-hydroxy-4,1-phenylene)]]bis[1-phenyl- [ACD/Index Name]
2-BENZOYL-5-[4-(4-BENZOYL-3-HYDROXYPHENOXY)BUTOXY]PHENOL
Methanone, [1,4-butanediylbis[oxy(2-hydroxy-4,1-phenylene)]]bis[phenyl-
METHANONE,1,1'-[1,4-BUTANEDIYLBIS[OXY(2-HYDROXY-4,1-PHENYLENE)]]BIS[PHENYL-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 680.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.4±3.0 kJ/mol
Flash Point: 225.2±25.0 °C
Index of Refraction: 1.628
Molar Refractivity: 136.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.71
ACD/LogD (pH 5.5): 6.57
ACD/BCF (pH 5.5): 57991.30
ACD/KOC (pH 5.5): 88941.77
ACD/LogD (pH 7.4): 6.13
ACD/BCF (pH 7.4): 21019.27
ACD/KOC (pH 7.4): 32237.43
Polar Surface Area: 93 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 384.4±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) =  7.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-017  (Modified Grain method)
    Subcooled liquid VP: 2.12E-014 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):  0.0009529
       log Kow used: 7.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17449 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.19E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.059E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.69  (KowWin est)
  Log Kaw used:  -12.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2831
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1284  (months      )
   Biowin4 (Primary Survey Model) :   3.3505  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3601
   Biowin6 (MITI Non-Linear Model):   0.0776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4168
 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):  2.83E-012 Pa (2.12E-014 mm Hg)
  Log Koa (Koawin est  ): 20.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+006 
       Octanol/air (Koa) model:  4.09E+007 
   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 = 222.3373 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.445E+006
      Log Koc:  6.160 

 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 = 3.024 (BCF = 1057)
       log Kow used: 7.69 (estimated)

 Volatilization from Water:
    Henry LC:  7.19E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.789E+011  hours   (7.453E+009 days)
    Half-Life from Model Lake : 1.951E+012  hours   (8.131E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0109          1.15         1000       
   Water     1.42            1.44e+003    1000       
   Soil      30.7            2.88e+003    1000       
   Sediment  67.9            1.3e+004     0          
     Persistence Time: 4.73e+003 hr

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