ChemSpider 2D Image | 6-{[(4-Isopropylcyclohexyl)carbonyl]amino}hexanoic acid | C16H29NO3

6-{[(4-Isopropylcyclohexyl)carbonyl]amino}hexanoic acid

  • Molecular FormulaC16H29NO3
  • Average mass283.406 Da
  • Monoisotopic mass283.214752 Da
  • ChemSpider ID17533802

More details:

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

6-{[(4-Isopropylcyclohexyl)carbonyl]amino}hexanoic acid [ACD/IUPAC Name]
6-{[(4-Isopropylcyclohexyl)carbonyl]amino}hexansäure [German] [ACD/IUPAC Name]
Acide 6-{[(4-isopropylcyclohexyl)carbonyl]amino}hexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 6-[[[4-(1-methylethyl)cyclohexyl]carbonyl]amino]- [ACD/Index Name]
6-({[4-(propan-2-yl)cyclohexyl]carbonyl}amino)hexanoic acid
6-(4-isopropylcyclohexanecarboxamido)hexanoic acid
6-[(4-Isopropyl-cyclohexanecarbonyl)-amino]-hexanoic acid
6-[(4-propan-2-ylcyclohexanecarbonyl)amino]hexanoic acid
924967-93-1 [RN]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 487.0±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±6.0 kJ/mol
    Flash Point: 248.3±22.9 °C
    Index of Refraction: 1.485
    Molar Refractivity: 79.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 22.33
    ACD/KOC (pH 5.5): 186.93
    ACD/LogD (pH 7.4): 0.54
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.98
    Polar Surface Area: 66 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 39.4±3.0 dyne/cm
    Molar Volume: 275.8±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.44E-009  (Modified Grain method)
    Subcooled liquid VP: 4.95E-007 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):  4.656
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  345.91 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 :   2.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.561E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -10.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8955
   Biowin2 (Non-Linear Model)     :   0.9104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8833  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0298  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4778
   Biowin6 (MITI Non-Linear Model):   0.2969
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1412
 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):  6.6E-005 Pa (4.95E-007 mm Hg)
  Log Koa (Koawin est  ): 14.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0455 
       Octanol/air (Koa) model:  32.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.621 
       Mackay model           :  0.784 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1499 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.703 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  976.6
      Log Koc:  2.990 

 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: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.09E+008  hours   (1.704E+007 days)
    Half-Life from Model Lake : 4.462E+009  hours   (1.859E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.000134        7.1          1000       
   Water     15.5            360          1000       
   Soil      81.9            720          1000       
   Sediment  2.56            3.24e+003    0          
     Persistence Time: 801 hr

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