ChemSpider 2D Image | 2-methyl-3-amylpyrrole | C10H17N

2-methyl-3-amylpyrrole

  • Molecular FormulaC10H17N
  • Average mass151.249 Da
  • Monoisotopic mass151.136093 Da
  • ChemSpider ID2339600

More details:






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

1H-Pyrrole, 2-methyl-3-pentyl- [ACD/Index Name]
2-methyl-3-amylpyrrole
2-Methyl-3-pentyl-1H-pyrrol [German] [ACD/IUPAC Name]
2-Methyl-3-pentyl-1H-pyrrole [ACD/IUPAC Name]
2-Méthyl-3-pentyl-1H-pyrrole [French] [ACD/IUPAC Name]
2-Methyl-3-pentylpyrrole
18320-91-7 [RN]
2-methyl-3-n-amyl-pyrrole

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 238.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.7±3.0 kJ/mol
Flash Point: 94.3±10.0 °C
Index of Refraction: 1.500
Molar Refractivity: 49.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 706.29
ACD/KOC (pH 5.5): 3809.71
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 706.37
ACD/KOC (pH 7.4): 3810.12
Polar Surface Area: 16 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 166.4±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0228  (Modified Grain method)
    Subcooled liquid VP: 0.0293 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):  32.49
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.892 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-005  atm-m3/mole
   Group Method:   4.99E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.397E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -2.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8933
   Biowin2 (Non-Linear Model)     :   0.9793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0136  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7615  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4130
   Biowin6 (MITI Non-Linear Model):   0.4725
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1677
 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):  3.91 Pa (0.0293 mm Hg)
  Log Koa (Koawin est  ): 6.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68E-007 
       Octanol/air (Koa) model:  1.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.77E-005 
       Mackay model           :  6.14E-005 
       Octanol/air (Koa) model:  0.000122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.4270 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.46E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2912
      Log Koc:  3.464 

 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 = 2.332 (BCF = 214.8)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      15.68  hours
    Half-Life from Model Lake :      274.2  hours   (11.43 days)

 Removal In Wastewater Treatment:
    Total removal:              29.01  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.82  percent
    Total to Air:                1.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.146           1.25         1000       
   Water     21.8            360          1000       
   Soil      75.6            720          1000       
   Sediment  2.44            3.24e+003    0          
     Persistence Time: 455 hr




                    

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