ChemSpider 2D Image | 1,1'-(2,4-Cyclohexadiene-1,1-diyl)dibenzene | C18H16

1,1'-(2,4-Cyclohexadiene-1,1-diyl)dibenzene

  • Molecular FormulaC18H16
  • Average mass232.320 Da
  • Monoisotopic mass232.125198 Da
  • ChemSpider ID2033808

More details:

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

1,1'-(2,4-Cyclohexadien-1,1-diyl)dibenzol [German] [ACD/IUPAC Name]
1,1'-(2,4-Cyclohexadiene-1,1-diyl)dibenzene [ACD/IUPAC Name]
1,1'-(2,4-Cyclohexadiène-1,1-diyl)dibenzène [French] [ACD/IUPAC Name]
Benzene, 1,1'-(2,4-cyclohexadien-1-ylidene)bis- [ACD/Index Name]
(1-phenylcyclohexa-2,4-dien-1-yl)benzene
(1-phenylcyclohexa-2,4-dien-1-yl)benzene (en)
1,1'-cyclohexa-2,4-diene-1,1-diyldibenzene
26592-77-8 [RN]
AC1MBLQT
AGN-PC-0KKIWT
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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: 326.4±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 54.6±0.8 kJ/mol
Flash Point: 158.5±15.8 °C
Index of Refraction: 1.605
Molar Refractivity: 75.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 5.10
ACD/BCF (pH 5.5): 4420.95
ACD/KOC (pH 5.5): 14159.66
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 4420.95
ACD/KOC (pH 7.4): 14159.66
Polar Surface Area: 0 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 219.8±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000201 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):  0.5552
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.064592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.291E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -1.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7092
   Biowin2 (Non-Linear Model)     :   0.8299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5177  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3689  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2152
   Biowin6 (MITI Non-Linear Model):   0.0971
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4302
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4784
     BioHC Half-Life (days)     :  30.0901

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0268 Pa (0.000201 mm Hg)
  Log Koa (Koawin est  ): 7.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000112 
       Octanol/air (Koa) model:  3.7E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00403 
       Mackay model           :  0.00888 
       Octanol/air (Koa) model:  0.000296 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.7403 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.846 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00645 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.317E+005
      Log Koc:  5.365 

 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 = 3.561 (BCF = 3643)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  0.00055 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.178  hours
    Half-Life from Model Lake :      162.5  hours   (6.77 days)

 Removal In Wastewater Treatment:
    Total removal:              88.98  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    86.92  percent
    Total to Air:                1.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0538          1.28         1000       
   Water     5.6             900          1000       
   Soil      56.5            1.8e+003     1000       
   Sediment  37.9            8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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