ChemSpider 2D Image | 5-(Cyclododecylamino)-3-methyl-5-oxopentanoic acid | C18H33NO3

5-(Cyclododecylamino)-3-methyl-5-oxopentanoic acid

  • Molecular FormulaC18H33NO3
  • Average mass311.460 Da
  • Monoisotopic mass311.246033 Da
  • ChemSpider ID2871098

More details:

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

5-(Cyclododecylamino)-3-methyl-5-oxopentanoic acid [ACD/IUPAC Name]
5-(Cyclododecylamino)-3-methyl-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 5-(cyclododécylamino)-3-méthyl-5-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 5-(cyclododecylamino)-3-methyl-5-oxo- [ACD/Index Name]
4-(CYCLODODECYLCARBAMOYL)-3-METHYLBUTANOIC ACID
4-Cyclododecylcarbamoyl-3-methyl-butyric acid
737778-82-4 [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: 525.3±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 87.5±6.0 kJ/mol
    Flash Point: 271.5±24.3 °C
    Index of Refraction: 1.491
    Molar Refractivity: 88.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.63
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 107.46
    ACD/KOC (pH 5.5): 542.33
    ACD/LogD (pH 7.4): 1.46
    ACD/BCF (pH 7.4): 1.69
    ACD/KOC (pH 7.4): 8.54
    Polar Surface Area: 66 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 40.5±5.0 dyne/cm
    Molar Volume: 306.4±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.36E-010  (Modified Grain method)
    Subcooled liquid VP: 7.44E-008 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):  0.4011
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  530.83 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 :   4.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.564E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -9.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8821
   Biowin2 (Non-Linear Model)     :   0.8722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8213  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9894  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3713
   Biowin6 (MITI Non-Linear Model):   0.2324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0192
 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):  9.92E-006 Pa (7.44E-008 mm Hg)
  Log Koa (Koawin est  ): 14.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.302 
       Octanol/air (Koa) model:  209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.916 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.7938 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.865 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  728
      Log Koc:  2.862 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.431E+008  hours   (1.013E+007 days)
    Half-Life from Model Lake : 2.652E+009  hours   (1.105E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.00104         5.73         1000       
   Water     11.7            360          1000       
   Soil      69.2            720          1000       
   Sediment  19.1            3.24e+003    0          
     Persistence Time: 949 hr

    Click to predict properties on the Chemicalize site


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