ChemSpider 2D Image | 4'-Pentyl-1,1'-bi(cyclohexyl)-4-carboxylic acid | C18H32O2

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

  • Molecular FormulaC18H32O2
  • Average mass280.445 Da
  • Monoisotopic mass280.240234 Da
  • ChemSpider ID1361631

More details:






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

[1,1'-Bicyclohexyl]-4-carboxylic acid, 4'-pentyl- [ACD/Index Name]
4'-pentyl -1,1'-bi(cyclohexyl)-4-carboxylic acid
4'-Pentyl-1,1'-bi(cyclohexyl)-4-carbonsäure [German] [ACD/IUPAC Name]
4'-Pentyl-1,1'-bi(cyclohexyl)-4-carboxylic acid [ACD/IUPAC Name]
Acide 4'-pentyl-1,1'-bi(cyclohexyl)-4-carboxylique [French] [ACD/IUPAC Name]
[1,1'-Bicyclohexyl]-4-carboxylic acid, 4'-pentyl-, (trans,trans)-
1003712-28-4 [RN]
1'-pentyl-4,4'-biscyclohexane-1-carboxylic acid
4'-Pentylbi(cyclohexane)-4-carboxylic acid
4'-Pentyl-bicyclohexyl-4-carboxylic acid
More...

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

AH-034/32470002 [DBID]
BAS 00294082 [DBID]
EU-0000067 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 400.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 71.4±6.0 kJ/mol
Flash Point: 193.0±14.5 °C
Index of Refraction: 1.490
Molar Refractivity: 82.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.94
ACD/LogD (pH 5.5): 5.73
ACD/BCF (pH 5.5): 9111.42
ACD/KOC (pH 5.5): 15055.27
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 150.99
ACD/KOC (pH 7.4): 249.49
Polar Surface Area: 37 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 285.9±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) =  7.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-006  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  0.01802
       log Kow used: 7.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44437 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 :   9.91E-006  atm-m3/mole
   Group Method:   2.62E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.867E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.43  (KowWin est)
  Log Kaw used:  -3.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7951
   Biowin2 (Non-Linear Model)     :   0.8195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2423  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0977  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4646
   Biowin6 (MITI Non-Linear Model):   0.2101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0728
 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):  0.00247 Pa (1.85E-005 mm Hg)
  Log Koa (Koawin est  ): 10.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00122 
       Octanol/air (Koa) model:  0.0163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0421 
       Mackay model           :  0.0887 
       Octanol/air (Koa) model:  0.566 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.4111 E-12 cm3/molecule-sec
      Half-Life =     0.352 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.221 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0654 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.075E+004
      Log Koc:  4.031 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      375.9  hours   (15.66 days)
    Half-Life from Model Lake :       4242  hours   (176.7 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.283           8.44         1000       
   Water     3.9             360          1000       
   Soil      28.6            720          1000       
   Sediment  67.2            3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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