ChemSpider 2D Image | 1-Dodecyl-5-oxo-3-pyrrolidinecarboxylic acid | C17H31NO3

1-Dodecyl-5-oxo-3-pyrrolidinecarboxylic acid

  • Molecular FormulaC17H31NO3
  • Average mass297.433 Da
  • Monoisotopic mass297.230408 Da
  • ChemSpider ID100413

More details:

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

10054-21-4 [RN]
1-Dodecyl-5-oxo-3-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
1-Dodecyl-5-oxo-3-pyrrolidinecarboxylic acid [ACD/IUPAC Name]
1-Dodecyl-5-oxopyrrolidine-3-carboxylic acid
233-182-7 [EINECS]
3-Pyrrolidinecarboxylic acid, 1-dodecyl-5-oxo- [ACD/Index Name]
Acide 1-dodécyl-5-oxo-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]
[10054-21-4] [RN]
1-Dodecyl-5-Oxopyrrolidine-3-Carboxylic Acid (en)
1-Dodecyl-5-oxopyrrolidine-3-carboxylicacid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 463.5±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 79.4±6.0 kJ/mol
Flash Point: 234.1±26.8 °C
Index of Refraction: 1.488
Molar Refractivity: 83.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 91.10
ACD/KOC (pH 5.5): 414.88
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 1.46
ACD/KOC (pH 7.4): 6.64
Polar Surface Area: 58 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 291.2±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-007  (Modified Grain method)
    MP  (exp database):  39 deg C
    Subcooled liquid VP: 6.15E-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):  1.91
       log Kow used: 4.48 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  178 mg/L (32 deg C)
        Exper. Ref:  SASAKI,H ET AL. (1988)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.085 mg/L
    Wat Sol (Exper. database match) =  178.00
       Exper. Ref:  SASAKI,H ET AL. (1988)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.405E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -9.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9972
   Biowin2 (Non-Linear Model)     :   0.9814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1506  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2787  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7309
   Biowin6 (MITI Non-Linear Model):   0.7402
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1430
 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):  8.2E-005 Pa (6.15E-007 mm Hg)
  Log Koa (Koawin est  ): 14.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0366 
       Octanol/air (Koa) model:  34.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.569 
       Mackay model           :  0.745 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.2966 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.035 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.657 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1614
      Log Koc:  3.208 

 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: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.905E+008  hours   (7.938E+006 days)
    Half-Life from Model Lake : 2.078E+009  hours   (8.66E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       9.22e-005       6.07         1000       
   Water     14.8            360          1000       
   Soil      79.8            720          1000       
   Sediment  5.42            3.24e+003    0          
     Persistence Time: 824 hr

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