ChemSpider 2D Image | 1,1'-ethylenebiscyclohexanol | C14H22O2

1,1'-ethylenebiscyclohexanol

  • Molecular FormulaC14H22O2
  • Average mass222.323 Da
  • Monoisotopic mass222.161987 Da
  • ChemSpider ID85558

More details:






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

1,1'-(1,2-Ethindiyl)dicyclohexanol [German] [ACD/IUPAC Name]
1,1'-(1,2-Ethynediyl)dicyclohexanol [ACD/IUPAC Name]
1,1'-(1,2-Éthynediyl)dicyclohexanol [French] [ACD/IUPAC Name]
1,1'-ethylenebiscyclohexanol
1,1'-ETHYNYLENE-BIS-CYCLOHEXANOL
78-54-6 [RN]
Cyclohexanol, 1,1'- (1,2-ethynediyl)bis-
Cyclohexanol, 1,1'-(1,2-ethynediyl)bis- [ACD/Index Name]
[78-54-6]
1, 1'-Ethynylenedicyclohexanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00021400 [DBID]
AI3-07113 [DBID]
AIDS017562 [DBID]
AIDS-017562 [DBID]
BRN 2101034 [DBID]
NSC 4321 [DBID]
NSC4321 [DBID]
ZERO/003149 [DBID]
ZINC00224755 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 367.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 71.1±6.0 kJ/mol
Flash Point: 172.6±20.5 °C
Index of Refraction: 1.548
Molar Refractivity: 63.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 33.06
ACD/KOC (pH 5.5): 425.70
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 33.06
ACD/KOC (pH 7.4): 425.70
Polar Surface Area: 40 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 50.2±5.0 dyne/cm
Molar Volume: 201.3±5.0 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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-007  (Modified Grain method)
    Subcooled liquid VP: 5.06E-006 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):  32.27
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5885.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.149E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -5.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2738
   Biowin2 (Non-Linear Model)     :   0.0267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2836  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2201  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3832
   Biowin6 (MITI Non-Linear Model):   0.3253
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0325
 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):  0.000675 Pa (5.06E-006 mm Hg)
  Log Koa (Koawin est  ): 9.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00445 
       Octanol/air (Koa) model:  0.000429 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.138 
       Mackay model           :  0.262 
       Octanol/air (Koa) model:  0.0331 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.2204 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.412 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.2 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.38
      Log Koc:  1.637 

 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 = 2.019 (BCF = 104.5)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.838E+004  hours   (765.9 days)
    Half-Life from Model Lake : 2.006E+005  hours   (8360 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.131           4.82         1000       
   Water     15.7            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  1.22            8.1e+003     0          
     Persistence Time: 1.25e+003 hr




                    

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