ChemSpider 2D Image | 3,4-Dimethylpyrrole | C6H9N

3,4-Dimethylpyrrole

  • Molecular FormulaC6H9N
  • Average mass95.142 Da
  • Monoisotopic mass95.073502 Da
  • ChemSpider ID4482103

More details:

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

1H-Pyrrole, 3,4-dimethyl- [ACD/Index Name]
3,4-Dimethyl-1H-pyrrol [German] [ACD/IUPAC Name]
3,4-Dimethyl-1H-pyrrole [ACD/IUPAC Name]
3,4-Diméthyl-1H-pyrrole [French] [ACD/IUPAC Name]
3,4-Dimethylpyrrole
822-51-5 [RN]
"3,4-DIMETHYL-1H-PYRROLE"
[822-51-5] [RN]
125227-77-2 [RN]
42268-68-8 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 171.9±9.0 °C at 760 mmHg
    Vapour Pressure: 1.8±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.2±3.0 kJ/mol
    Flash Point: 60.3±10.0 °C
    Index of Refraction: 1.517
    Molar Refractivity: 30.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.67
    ACD/LogD (pH 5.5): 1.81
    ACD/BCF (pH 5.5): 14.02
    ACD/KOC (pH 5.5): 229.02
    ACD/LogD (pH 7.4): 1.82
    ACD/BCF (pH 7.4): 14.30
    ACD/KOC (pH 7.4): 233.62
    Polar Surface Area: 16 Å2
    Polarizability: 12.0±0.5 10-24cm3
    Surface Tension: 34.0±3.0 dyne/cm
    Molar Volume: 100.3±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  170.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2491
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2290.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-005  atm-m3/mole
   Group Method:   8.88E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.690E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -3.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8116
   Biowin2 (Non-Linear Model)     :   0.9433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8392  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5734  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5284
   Biowin6 (MITI Non-Linear Model):   0.6533
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0983
 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):  185 Pa (1.39 mm Hg)
  Log Koa (Koawin est  ): 5.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E-008 
       Octanol/air (Koa) model:  5.05E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.85E-007 
       Mackay model           :  1.29E-006 
       Octanol/air (Koa) model:  4.04E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 9.4E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  240.2
      Log Koc:  2.381 

 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 = 0.820 (BCF = 6.6)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      65.31  hours   (2.721 days)
    Half-Life from Model Lake :      794.3  hours   (33.09 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.12  percent
    Total to Air:                0.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.165           1.28         1000       
   Water     32.3            360          1000       
   Soil      67.4            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 400 hr

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