ChemSpider 2D Image | 2-[4-(Cyclohexylamino)-4-oxo-2-butanyl]-5-methylhexanoic acid | C17H31NO3

2-[4-(Cyclohexylamino)-4-oxo-2-butanyl]-5-methylhexanoic acid

  • Molecular FormulaC17H31NO3
  • Average mass297.433 Da
  • Monoisotopic mass297.230408 Da
  • ChemSpider ID2231953

More details:

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

2-[4-(Cyclohexylamino)-4-oxo-2-butanyl]-5-methylhexanoic acid [ACD/IUPAC Name]
2-[4-(Cyclohexylamino)-4-oxo-2-butanyl]-5-methylhexansäure [German] [ACD/IUPAC Name]
2-[4-(cyclohexylamino)-4-oxobutan-2-yl]-5-methylhexanoic acid
Acide 2-[4-(cyclohexylamino)-4-oxo-2-butanyl]-5-méthylhexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 2-[3-(cyclohexylamino)-1-methyl-3-oxopropyl]-5-methyl- [ACD/Index Name]
2-(4-(cyclohexylamino)-4-oxobutan-2-yl)-5-methylhexanoic acid
2-[1-(CYCLOHEXYLCARBAMOYL)PROPAN-2-YL]-5-METHYLHEXANOIC ACID
2-[3-(cyclohexylamino)-1-methyl-3-oxopropyl]-5-methylhexanoic acid
300590-64-1 [RN]

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

MLS000050292 [DBID]
SMR000077488 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 493.1±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±6.0 kJ/mol
    Flash Point: 252.0±22.9 °C
    Index of Refraction: 1.489
    Molar Refractivity: 84.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 38.60
    ACD/KOC (pH 5.5): 248.40
    ACD/LogD (pH 7.4): 0.90
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.90
    Polar Surface Area: 66 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 39.2±5.0 dyne/cm
    Molar Volume: 291.4±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.06E-009  (Modified Grain method)
    Subcooled liquid VP: 4.68E-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):  1.699
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  284.02 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 :   3.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.087E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -9.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8888
   Biowin2 (Non-Linear Model)     :   0.8928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8523  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0096  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2436
   Biowin6 (MITI Non-Linear Model):   0.1256
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7639
 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):  6.24E-005 Pa (4.68E-007 mm Hg)
  Log Koa (Koawin est  ): 14.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0481 
       Octanol/air (Koa) model:  65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.635 
       Mackay model           :  0.794 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.2020 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.971 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.714 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  317.2
      Log Koc:  2.501 

 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: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.155E+008  hours   (1.315E+007 days)
    Half-Life from Model Lake : 3.442E+009  hours   (1.434E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.000178        5.94         1000       
   Water     14.6            360          1000       
   Soil      79.2            720          1000       
   Sediment  6.12            3.24e+003    0          
     Persistence Time: 830 hr

    Click to predict properties on the Chemicalize site


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