ChemSpider 2D Image | 4'-Propyl-1,1'-bi(cyclohexyl)-4-carboxylic acid | C16H28O2

4'-Propyl-1,1'-bi(cyclohexyl)-4-carboxylic acid

  • Molecular FormulaC16H28O2
  • Average mass252.392 Da
  • Monoisotopic mass252.208923 Da
  • ChemSpider ID694204

More details:






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

[1,1'-Bicyclohexyl]-4-carboxylic acid, 4'-propyl- [ACD/Index Name]
4'-Propyl-1,1'-bi(cyclohexyl)-4-carbonsäure [German] [ACD/IUPAC Name]
4'-Propyl-1,1'-bi(cyclohexyl)-4-carboxylic acid [ACD/IUPAC Name]
Acide 4'-propyl-1,1'-bi(cyclohexyl)-4-carboxylique [French] [ACD/IUPAC Name]
[1,1'-Bicyclohexyl]-4-carboxylic acid, 4'-propyl-, (cis,trans)-
[1,1'-Bicyclohexyl]-4-carboxylic acid, 4'-propyl-, (trans,trans)-
1003712-25-1 [RN]
171337-48-7 [RN]
4'-Propylbi(cyclohexane)-4-carboxylic acid
4-(4-PROPYLCYCLOHEXYL)CYCLOHEXANE CARBOXYLIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.0±0.1 g/cm3
Boiling Point: 370.9±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 67.9±6.0 kJ/mol
Flash Point: 178.8±13.7 °C
Index of Refraction: 1.493
Molar Refractivity: 73.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.88
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 1388.38
ACD/KOC (pH 5.5): 3915.91
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 23.01
ACD/KOC (pH 7.4): 64.89
Polar Surface Area: 37 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 252.9±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) =  6.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.64E-006  (Modified Grain method)
    Subcooled liquid VP: 6.68E-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):  0.179
       log Kow used: 6.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7425 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 :   5.62E-006  atm-m3/mole
   Group Method:   1.31E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.417E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.44  (KowWin est)
  Log Kaw used:  -3.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7001
   Biowin2 (Non-Linear Model)     :   0.5169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0060  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8692  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4492
   Biowin6 (MITI Non-Linear Model):   0.2021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1930
 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):  0.00891 Pa (6.68E-005 mm Hg)
  Log Koa (Koawin est  ): 10.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000337 
       Octanol/air (Koa) model:  0.00294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.012 
       Mackay model           :  0.0262 
       Octanol/air (Koa) model:  0.191 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.5851 E-12 cm3/molecule-sec
      Half-Life =     0.388 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.653 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0191 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3160
      Log Koc:  3.500 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      711.7  hours   (29.65 days)
    Half-Life from Model Lake :       7897  hours   (329 days)

 Removal In Wastewater Treatment:
    Total removal:              93.35  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.57  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       0.343           9.3          1000       
   Water     5.3             360          1000       
   Soil      31.9            720          1000       
   Sediment  62.5            3.24e+003    0          
     Persistence Time: 1.11e+003 hr




                    

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