ChemSpider 2D Image | 1,1'-Butane-1,1-diyldibenzene | C16H18


  • Molecular FormulaC16H18
  • Average mass210.314 Da
  • Monoisotopic mass210.140854 Da
  • ChemSpider ID62952

More details:

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

1,1'-(1,1-Butandiyl)dibenzol [German] [ACD/IUPAC Name]
1,1'-(1,1-Butanediyl)dibenzene [ACD/IUPAC Name]
1,1'-(1,1-Butanediyl)dibenzène [French] [ACD/IUPAC Name]
Benzene, 1,1'-butylidenebis- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 287.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 50.5±0.8 kJ/mol
Flash Point: 136.8±9.7 °C
Index of Refraction: 1.547
Molar Refractivity: 69.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6275.35
ACD/KOC (pH 5.5): 18194.54
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6275.35
ACD/KOC (pH 7.4): 18194.54
Polar Surface Area: 0 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 219.1±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00373  (Modified Grain method)
    MP  (exp database):  27 deg C
    BP  (exp database):  287 deg C
    Subcooled liquid VP: 0.00388 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):  1.603
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.439E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -1.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9583
   Biowin2 (Non-Linear Model)     :   0.9852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7036  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4855  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2581
   Biowin6 (MITI Non-Linear Model):   0.2308
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2092
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3827
     BioHC Half-Life (days)     :  24.1376

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.517 Pa (0.00388 mm Hg)
  Log Koa (Koawin est  ): 6.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.8E-006 
       Octanol/air (Koa) model:  7.23E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000209 
       Mackay model           :  0.000464 
       Octanol/air (Koa) model:  5.78E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3672 E-12 cm3/molecule-sec
      Half-Life =     0.744 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.934 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000337 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.792E+004
      Log Koc:  4.832 

 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 = 3.252 (BCF = 1785)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.00112 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.238  hours
    Half-Life from Model Lake :        146  hours   (6.084 days)

 Removal In Wastewater Treatment:
    Total removal:              83.45  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    77.35  percent
    Total to Air:                5.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.839           17.9         1000       
   Water     6.98            900          1000       
   Soil      71.1            1.8e+003     1000       
   Sediment  21.1            8.1e+003     0          
     Persistence Time: 1.21e+003 hr


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