ChemSpider 2D Image | 2-Propyn-1-yl 5-(octylamino)-5-oxopentanoate | C16H27NO3

2-Propyn-1-yl 5-(octylamino)-5-oxopentanoate

  • Molecular FormulaC16H27NO3
  • Average mass281.391 Da
  • Monoisotopic mass281.199097 Da
  • ChemSpider ID2511777

More details:

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

2-Propin-1-yl-5-(octylamino)-5-oxopentanoat [German] [ACD/IUPAC Name]
2-Propyn-1-yl 5-(octylamino)-5-oxopentanoate [ACD/IUPAC Name]
5-(Octylamino)-5-oxopentanoate de 2-propyn-1-yle [French] [ACD/IUPAC Name]
Pentanoic acid, 5-(octylamino)-5-oxo-, 2-propyn-1-yl ester [ACD/Index Name]
339246-59-2 [RN]
4-Octylcarbamoyl-butyric acid prop-2-ynyl ester
PROP-2-YN-1-YL 4-(OCTYLCARBAMOYL)BUTANOATE
prop-2-yn-1-yl 5-(octylamino)-5-oxopentanoate
prop-2-ynyl 4-(N-octylcarbamoyl)butanoate
prop-2-ynyl 5-(octylamino)-5-oxopentanoate

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

A0944/0044189 [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: 443.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 222.1±23.2 °C
    Index of Refraction: 1.468
    Molar Refractivity: 79.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 482.23
    ACD/KOC (pH 5.5): 2899.19
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 482.23
    ACD/KOC (pH 7.4): 2899.20
    Polar Surface Area: 55 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 37.1±3.0 dyne/cm
    Molar Volume: 285.8±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-007  (Modified Grain method)
    Subcooled liquid VP: 3.69E-006 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):  16.95
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.606 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.102E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -8.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1063
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9617  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1452  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8893
   Biowin6 (MITI Non-Linear Model):   0.9226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3286
 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):  0.000492 Pa (3.69E-006 mm Hg)
  Log Koa (Koawin est  ): 11.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0061 
       Octanol/air (Koa) model:  0.109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.18 
       Mackay model           :  0.328 
       Octanol/air (Koa) model:  0.897 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.7841 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.915 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.254 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3450
      Log Koc:  3.538 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.404E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.336  days   
  Kb Half-Life at pH 7:      33.364  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.976 (BCF = 94.55)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.025E+006  hours   (2.511E+005 days)
    Half-Life from Model Lake : 6.573E+007  hours   (2.739E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.0036          7.82         1000       
   Water     16.2            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.677           3.24e+003    0          
     Persistence Time: 782 hr

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