ChemSpider 2D Image | 2-Undecylpyrrole | C15H27N

2-Undecylpyrrole

  • Molecular FormulaC15H27N
  • Average mass221.382 Da
  • Monoisotopic mass221.214355 Da
  • ChemSpider ID9173787

More details:

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

1H-Pyrrole, 2-undecyl- [ACD/Index Name]
2-Undecyl-1H-pyrrol [German] [ACD/IUPAC Name]
2-Undecyl-1H-pyrrole [ACD/IUPAC Name]
2-Undécyl-1H-pyrrole [French] [ACD/IUPAC Name]
2-Undecylpyrrole
61930-40-3 [RN]
C21574

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 326.3±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.6±3.0 kJ/mol
    Flash Point: 135.6±10.5 °C
    Index of Refraction: 1.489
    Molar Refractivity: 71.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.52
    ACD/LogD (pH 5.5): 6.78
    ACD/BCF (pH 5.5): 84454.33
    ACD/KOC (pH 5.5): 116964.79
    ACD/LogD (pH 7.4): 6.78
    ACD/BCF (pH 7.4): 84454.52
    ACD/KOC (pH 7.4): 116965.05
    Polar Surface Area: 16 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 34.0±3.0 dyne/cm
    Molar Volume: 249.1±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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00015  (Modified Grain method)
    Subcooled liquid VP: 0.000519 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):  0.1311
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.076184 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-004  atm-m3/mole
   Group Method:   3.70E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.333E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -2.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8052
   Biowin2 (Non-Linear Model)     :   0.9077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9334  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7289  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4676
   Biowin6 (MITI Non-Linear Model):   0.5634
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2646
 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):  0.0692 Pa (0.000519 mm Hg)
  Log Koa (Koawin est  ): 8.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E-005 
       Octanol/air (Koa) model:  7.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00156 
       Mackay model           :  0.00346 
       Octanol/air (Koa) model:  0.00614 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.7693 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.934E+004
      Log Koc:  4.841 

 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 = 2.680 (BCF = 478.2)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.00037 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.873  hours
    Half-Life from Model Lake :        167  hours   (6.959 days)

 Removal In Wastewater Treatment:
    Total removal:              93.19  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.27  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0628          1.2          1000       
   Water     5.52            360          1000       
   Soil      34.8            720          1000       
   Sediment  59.6            3.24e+003    0          
     Persistence Time: 996 hr

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