ChemSpider 2D Image | 2-Methylundecyl 1-pyrrolidinylacetate | C18H35NO2

2-Methylundecyl 1-pyrrolidinylacetate

  • Molecular FormulaC18H35NO2
  • Average mass297.476 Da
  • Monoisotopic mass297.266785 Da
  • ChemSpider ID2789692

More details:

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

1-Pyrrolidineacetic acid, 2-methylundecyl ester [ACD/Index Name]
1-Pyrrolidinylacétate de 2-méthylundécyle [French] [ACD/IUPAC Name]
2-Methylundecyl 1-pyrrolidinylacetate [ACD/IUPAC Name]
2-Methylundecyl-1-pyrrolidinylacetat [German] [ACD/IUPAC Name]
2-methylundecyl 2-(pyrrolidin-1-yl)acetate
2-methylundecyl 2-pyrrolidin-1-ylacetate
2-Methylundecyl pyrrolidin-1-ylacetate
488796-69-6 [RN]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 373.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.1±3.0 kJ/mol
    Flash Point: 121.0±12.4 °C
    Index of Refraction: 1.467
    Molar Refractivity: 88.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 6.52
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 46.17
    ACD/KOC (pH 5.5): 97.50
    ACD/LogD (pH 7.4): 5.00
    ACD/BCF (pH 7.4): 2197.72
    ACD/KOC (pH 7.4): 4641.58
    Polar Surface Area: 30 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 34.1±3.0 dyne/cm
    Molar Volume: 319.3±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000122 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):  1.506
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5012 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.146E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -2.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6833
   Biowin2 (Non-Linear Model)     :   0.9231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7255  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6286  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6092
   Biowin6 (MITI Non-Linear Model):   0.6735
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9298
 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):  0.0163 Pa (0.000122 mm Hg)
  Log Koa (Koawin est  ): 8.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000184 
       Octanol/air (Koa) model:  0.000119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00662 
       Mackay model           :  0.0145 
       Octanol/air (Koa) model:  0.00944 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.3248 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.279 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.376E+004
      Log Koc:  4.376 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.130E-001  L/mol-sec
  Kb Half-Life at pH 8:      25.632  days   
  Kb Half-Life at pH 7:     256.320  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.749 (BCF = 560.7)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      34.98  hours   (1.457 days)
    Half-Life from Model Lake :      526.2  hours   (21.93 days)

 Removal In Wastewater Treatment:
    Total removal:              90.96  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.14  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0595          2.56         1000       
   Water     5.12            900          1000       
   Soil      40.9            1.8e+003     1000       
   Sediment  53.9            8.1e+003     0          
     Persistence Time: 2.12e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement