ChemSpider 2D Image | (1,4-Butanediyldi-4,1-phenylene)bis(phenylmethanone) | C30H26O2

(1,4-Butanediyldi-4,1-phenylene)bis(phenylmethanone)

  • Molecular FormulaC30H26O2
  • Average mass418.526 Da
  • Monoisotopic mass418.193268 Da
  • ChemSpider ID2913147

More details:

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

(1,4-Butandiyldi-4,1-phenylen)bis(phenylmethanon) [German] [ACD/IUPAC Name]
(1,4-Butanediyldi-4,1-phenylene)bis(phenylmethanone) [ACD/IUPAC Name]
(1,4-Butanediyldi-4,1-phénylène)bis(phénylméthanone) [French] [ACD/IUPAC Name]
(Butane-1,4-diyldi-4,1-phenylene)bis(phenylmethanone)
Methanone, 1,1'-(1,4-butanediyldi-4,1-phenylene)bis[1-phenyl- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 591.6±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 215.1±25.2 °C
Index of Refraction: 1.611
Molar Refractivity: 129.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.62
ACD/LogD (pH 5.5): 7.03
ACD/BCF (pH 5.5): 130838.18
ACD/KOC (pH 5.5): 160006.03
ACD/LogD (pH 7.4): 7.03
ACD/BCF (pH 7.4): 130838.18
ACD/KOC (pH 7.4): 160006.03
Polar Surface Area: 34 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 372.2±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) =  8.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-012  (Modified Grain method)
    Subcooled liquid VP: 1.16E-009 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):  0.0003262
       log Kow used: 8.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00037026 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.843E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.03  (KowWin est)
  Log Kaw used:  -8.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9275
   Biowin2 (Non-Linear Model)     :   0.7134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1236  (months      )
   Biowin4 (Primary Survey Model) :   3.0722  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1622
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4207
 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):  1.55E-007 Pa (1.16E-009 mm Hg)
  Log Koa (Koawin est  ): 16.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.4 
       Octanol/air (Koa) model:  4.41E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5121 E-12 cm3/molecule-sec
      Half-Life =     0.611 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.329 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.004E+006
      Log Koc:  6.478 

 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 = 2.559 (BCF = 362.6)
       log Kow used: 8.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.204E+006  hours   (3.418E+005 days)
    Half-Life from Model Lake :  8.95E+007  hours   (3.729E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0617          14.7         1000       
   Water     1.28            1.44e+003    1000       
   Soil      36              2.88e+003    1000       
   Sediment  62.7            1.3e+004     0          
     Persistence Time: 5.35e+003 hr

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