ChemSpider 2D Image | 1-n-Octylpyrrole | C12H21N

1-n-Octylpyrrole

  • Molecular FormulaC12H21N
  • Average mass179.302 Da
  • Monoisotopic mass179.167404 Da
  • ChemSpider ID8806566

More details:

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

1H-Pyrrole, 1-octyl- [ACD/Index Name]
1-n-Octylpyrrole
1-Octyl-1H-pyrrol [German] [ACD/IUPAC Name]
1-Octyl-1H-pyrrole [ACD/IUPAC Name]
1-Octyl-1H-pyrrole [French] [ACD/IUPAC Name]
50966-65-9 [RN]
[50966-65-9] [RN]
1-OCTYLPYRROLE
MFCD00191473

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

Density: 0.9±0.1 g/cm3
Boiling Point: 254.5±3.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.2±3.0 kJ/mol
Flash Point: 107.7±17.1 °C
Index of Refraction: 1.482
Molar Refractivity: 59.1±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 5.04
ACD/BCF (pH 5.5): 3968.99
ACD/KOC (pH 5.5): 13107.77
ACD/LogD (pH 7.4): 5.04
ACD/BCF (pH 7.4): 3968.99
ACD/KOC (pH 7.4): 13107.77
Polar Surface Area: 5 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 31.2±7.0 dyne/cm
Molar Volume: 207.1±7.0 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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0233  (Modified Grain method)
    Subcooled liquid VP: 0.0251 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):  3.895
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0314 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.411E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -1.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7706
   Biowin2 (Non-Linear Model)     :   0.9094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1013  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8581  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5579
   Biowin6 (MITI Non-Linear Model):   0.7018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2390
 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):  3.35 Pa (0.0251 mm Hg)
  Log Koa (Koawin est  ): 6.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E-007 
       Octanol/air (Koa) model:  3.08E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.24E-005 
       Mackay model           :  7.17E-005 
       Octanol/air (Koa) model:  2.47E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.5302 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.074 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.2E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.105E+004
      Log Koc:  4.043 

 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 = 2.045 (BCF = 110.9)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.00141 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.922  hours
    Half-Life from Model Lake :      133.3  hours   (5.552 days)

 Removal In Wastewater Treatment:
    Total removal:              77.85  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    66.87  percent
    Total to Air:               10.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.303           2.15         1000       
   Water     13.9            360          1000       
   Soil      74              720          1000       
   Sediment  11.8            3.24e+003    0          
     Persistence Time: 464 hr

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