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ChemSpider 2D Image | 5-(Decylamino)-5-oxopentanoic acid | C15H29NO3

5-(Decylamino)-5-oxopentanoic acid

  • Molecular FormulaC15H29NO3
  • Average mass271.396 Da
  • Monoisotopic mass271.214752 Da
  • ChemSpider ID4284906

More details:

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

5-(Decylamino)-5-oxopentanoic acid [ACD/IUPAC Name]
5-(Decylamino)-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 5-(décylamino)-5-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 5-(decylamino)-5-oxo- [ACD/Index Name]
4-(DECYLCARBAMOYL)BUTANOIC ACID
4-(N-decylcarbamoyl)butanoic acid

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

Density: 1.0±0.1 g/cm3
Boiling Point: 468.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 80.1±6.0 kJ/mol
Flash Point: 237.2±24.0 °C
Index of Refraction: 1.467
Molar Refractivity: 76.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 79.06
ACD/KOC (pH 5.5): 429.57
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 1.24
ACD/KOC (pH 7.4): 6.75
Polar Surface Area: 66 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 276.7±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-008  (Modified Grain method)
    Subcooled liquid VP: 7.13E-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):  7.444
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.993 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.052E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -9.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0096
   Biowin2 (Non-Linear Model)     :   0.9870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2081  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3162  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8059
   Biowin6 (MITI Non-Linear Model):   0.8681
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3696
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.51E-005 Pa (7.13E-007 mm Hg)
  Log Koa (Koawin est  ): 13.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0316 
       Octanol/air (Koa) model:  13.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.533 
       Mackay model           :  0.716 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1412 E-12 cm3/molecule-sec
      Half-Life =     0.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.624 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  644.8
      Log Koc:  2.809 

 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: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.341E+008  hours   (9.755E+006 days)
    Half-Life from Model Lake : 2.554E+009  hours   (1.064E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.000181        9.12         1000       
   Water     15.7            360          1000       
   Soil      82.5            720          1000       
   Sediment  1.83            3.24e+003    0          
     Persistence Time: 795 hr

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