ChemSpider 2D Image | Opsopyrrole | C7H11N

Opsopyrrole

  • Molecular FormulaC7H11N
  • Average mass109.169 Da
  • Monoisotopic mass109.089149 Da
  • ChemSpider ID9052340

More details:

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

1H-Pyrrole, 3-ethyl-4-methyl- [ACD/Index Name]
3-Ethyl-4-methyl-1H-pyrrol [German] [ACD/IUPAC Name]
3-Ethyl-4-methyl-1H-pyrrole [ACD/IUPAC Name]
3-Éthyl-4-méthyl-1H-pyrrole [French] [ACD/IUPAC Name]
3-Ethyl-4-methylpyrrole
488-92-6 [RN]
Opsopyrrole

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

Density: 0.9±0.1 g/cm3
Boiling Point: 179.5±9.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.9±3.0 kJ/mol
Flash Point: 64.2±10.0 °C
Index of Refraction: 1.512
Molar Refractivity: 35.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.90
ACD/KOC (pH 5.5): 326.22
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.16
ACD/KOC (pH 7.4): 329.99
Polar Surface Area: 16 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 116.8±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.557  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  860.3
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  763.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-005  atm-m3/mole
   Group Method:   1.38E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.300E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -3.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8049
   Biowin2 (Non-Linear Model)     :   0.9317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8082  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5532  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3900
   Biowin6 (MITI Non-Linear Model):   0.4542
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0721
 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):  67.6 Pa (0.507 mm Hg)
  Log Koa (Koawin est  ): 5.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.44E-008 
       Octanol/air (Koa) model:  1.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.6E-006 
       Mackay model           :  3.55E-006 
       Octanol/air (Koa) model:  9.42E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.2373 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.58E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  464.2
      Log Koc:  2.667 

 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 = 1.198 (BCF = 15.76)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       45.4  hours   (1.891 days)
    Half-Life from Model Lake :      582.8  hours   (24.28 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.87  percent
    Total to Air:                0.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.151           1.28         1000       
   Water     27.3            360          1000       
   Soil      72.3            720          1000       
   Sediment  0.179           3.24e+003    0          
     Persistence Time: 428 hr

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