ChemSpider 2D Image | 1,1'-(1-Hexene-1,1-diyl)dicyclohexane | C18H32

1,1'-(1-Hexene-1,1-diyl)dicyclohexane

  • Molecular FormulaC18H32
  • Average mass248.447 Da
  • Monoisotopic mass248.250397 Da
  • ChemSpider ID253365

More details:

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

1,1'-(1-Hexen-1,1-diyl)dicyclohexan [German] [ACD/IUPAC Name]
1,1'-(1-Hexene-1,1-diyl)dicyclohexane [ACD/IUPAC Name]
1,1'-(1-Hexène-1,1-diyl)dicyclohexane [French] [ACD/IUPAC Name]
Cyclohexane, 1,1'-(1-hexen-1-ylidene)bis- [ACD/Index Name]
1,1'-hex-1-ene-1,1-diyldicyclohexane
56671-72-8 [RN]
57078-97-4 [RN]

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

NSC147134 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 336.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 55.6±0.8 kJ/mol
Flash Point: 147.6±13.6 °C
Index of Refraction: 1.492
Molar Refractivity: 80.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.63
ACD/LogD (pH 5.5): 7.02
ACD/BCF (pH 5.5): 126497.87
ACD/KOC (pH 5.5): 156188.58
ACD/LogD (pH 7.4): 7.02
ACD/BCF (pH 7.4): 126497.87
ACD/KOC (pH 7.4): 156188.58
Polar Surface Area: 0 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 279.0±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) =  8.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00129  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.000287
       log Kow used: 8.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0058224 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.469E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.65  (KowWin est)
  Log Kaw used:  1.876  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7377
   Biowin2 (Non-Linear Model)     :   0.7899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9485  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7583  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3500
   Biowin6 (MITI Non-Linear Model):   0.2307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6780
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5276
     BioHC Half-Life (days)     :  33.6957

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.172 Pa (0.00129 mm Hg)
  Log Koa (Koawin est  ): 6.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E-005 
       Octanol/air (Koa) model:  1.46E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00063 
       Mackay model           :  0.00139 
       Octanol/air (Koa) model:  0.000117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.7785 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.159 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.311E+005
      Log Koc:  5.364 

 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 = 2.549 (BCF = 353.7)
       log Kow used: 8.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.84 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.609  hours
    Half-Life from Model Lake :      149.7  hours   (6.238 days)

 Removal In Wastewater Treatment:
    Total removal:              94.46  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    90.88  percent
    Total to Air:                2.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0194          0.501        1000       
   Water     3.76            360          1000       
   Soil      28              720          1000       
   Sediment  68.2            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

Click to predict properties on the Chemicalize site


Advertisement