ChemSpider 2D Image | 1,1'-Bi(cyclohexyl)-4,4'-dicarboxylic acid | C14H22O4

1,1'-Bi(cyclohexyl)-4,4'-dicarboxylic acid

  • Molecular FormulaC14H22O4
  • Average mass254.322 Da
  • Monoisotopic mass254.151810 Da
  • ChemSpider ID3616678

More details:






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

[1,1'-Bicyclohexyl]-4,4'-dicarboxylic acid [ACD/Index Name]
1,1'-Bi(cyclohexyl)-4,4'-dicarbonsäure [German] [ACD/IUPAC Name]
1,1'-Bi(cyclohexyl)-4,4'-dicarboxylic acid [ACD/IUPAC Name]
Acide 1,1'-bi(cyclohexyl)-4,4'-dicarboxylique [French] [ACD/IUPAC Name]
[1,1'-Bi(cyclohexane)]-4,4'-dicarboxylic acid
1459-29-6 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 450.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 77.7±6.0 kJ/mol
Flash Point: 240.2±25.2 °C
Index of Refraction: 1.534
Molar Refractivity: 65.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 2.58
ACD/KOC (pH 5.5): 27.55
ACD/LogD (pH 7.4): -1.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 211.1±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-007  (Modified Grain method)
    Subcooled liquid VP: 4.73E-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):  43.46
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  179.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-011  atm-m3/mole
   Group Method:   5.87E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.463E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -9.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7718
   Biowin2 (Non-Linear Model)     :   0.6645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3663  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2519  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5254
   Biowin6 (MITI Non-Linear Model):   0.2363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4073
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000631 Pa (4.73E-006 mm Hg)
  Log Koa (Koawin est  ): 12.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00476 
       Octanol/air (Koa) model:  1.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.147 
       Mackay model           :  0.276 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.9671 E-12 cm3/molecule-sec
      Half-Life =     0.446 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.355 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.211 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2704
      Log Koc:  3.432 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.591E+009  hours   (6.628E+007 days)
    Half-Life from Model Lake : 1.735E+010  hours   (7.23E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       2.08e-005       10.7         1000       
   Water     18.2            208          1000       
   Soil      81.1            416          1000       
   Sediment  0.715           1.87e+003    0          
     Persistence Time: 467 hr




                    

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