ChemSpider 2D Image | 1,1'-[1,4-Cyclohexanediylbis(methylene)]dibenzene | C20H24

1,1'-[1,4-Cyclohexanediylbis(methylene)]dibenzene

  • Molecular FormulaC20H24
  • Average mass264.405 Da
  • Monoisotopic mass264.187805 Da
  • ChemSpider ID128432

More details:

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

1,1'-(1,4-Cyclohexandiyldimethylen)dibenzol [German] [ACD/IUPAC Name]
1,1'-(1,4-Cyclohexanediyldiméthylène)dibenzène [French] [ACD/IUPAC Name]
1,1'-[1,4-Cyclohexanediylbis(methylene)]dibenzene [ACD/IUPAC Name]
Benzene, 1,1'-[1,4-cyclohexanediylbis(methylene)]bis- [ACD/Index Name]
128484-66-2 [RN]
BENZENE,1,1'-[1,4-CYCLOHEXANEDIYLBIS(METHYLENE)]BIS-, TRANS- (9CI)
trans-1,4-Dibenzylcyclohexane

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

Density: 1.0±0.1 g/cm3
Boiling Point: 380.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 60.4±0.8 kJ/mol
Flash Point: 200.4±9.4 °C
Index of Refraction: 1.568
Molar Refractivity: 86.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.15
ACD/LogD (pH 5.5): 6.56
ACD/BCF (pH 5.5): 56779.73
ACD/KOC (pH 5.5): 88030.47
ACD/LogD (pH 7.4): 6.56
ACD/BCF (pH 7.4): 56779.73
ACD/KOC (pH 7.4): 88030.47
Polar Surface Area: 0 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 263.1±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) =  7.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-005  (Modified Grain method)
    Subcooled liquid VP: 5.71E-005 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):  0.008937
       log Kow used: 7.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0060053 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-003  atm-m3/mole
   Group Method:   2.45E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.243E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.43  (KowWin est)
  Log Kaw used:  -1.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9872
   Biowin2 (Non-Linear Model)     :   0.9821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5092  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3390  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0001
   Biowin6 (MITI Non-Linear Model):   0.0302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3266
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5060
     BioHC Half-Life (days)     :  32.0647

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00761 Pa (5.71E-005 mm Hg)
  Log Koa (Koawin est  ): 8.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000394 
       Octanol/air (Koa) model:  0.000105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.014 
       Mackay model           :  0.0306 
       Octanol/air (Koa) model:  0.00833 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.8601 E-12 cm3/molecule-sec
      Half-Life =     0.430 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.707E+005
      Log Koc:  5.887 

 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 = 4.226 (BCF = 1.682e+004)
       log Kow used: 7.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.000245 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.545  hours
    Half-Life from Model Lake :      196.8  hours   (8.202 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.142           10.3         1000       
   Water     1.99            900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.3            8.1e+003     0          
     Persistence Time: 3.05e+003 hr

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