ChemSpider 2D Image | 2,3,4-Trimethylpyrrole | C7H11N

2,3,4-Trimethylpyrrole

  • Molecular FormulaC7H11N
  • Average mass109.169 Da
  • Monoisotopic mass109.089149 Da
  • ChemSpider ID497945

More details:






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

1H-Pyrrole, 2,3,4-trimethyl- [ACD/Index Name]
2,3,4-Trimethyl-1H-pyrrol [German] [ACD/IUPAC Name]
2,3,4-Trimethyl-1H-pyrrole [ACD/IUPAC Name]
2,3,4-Triméthyl-1H-pyrrole [French] [ACD/IUPAC Name]
2,3,4-Trimethylpyrrole
"2,3,4-TRIMETHYL-1H-PYRROLE"
"2,3,4-TRIMETHYL-1H-PYRROLE"|"2,3,4-TRIMETHYL-1H-PYRROLE"
[3855-78-5]
3855-78-5 [RN]
MFCD18427137 [MDL number]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 194.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.3±3.0 kJ/mol
Flash Point: 72.2±10.0 °C
Index of Refraction: 1.515
Molar Refractivity: 35.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.02
ACD/KOC (pH 5.5): 306.07
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.45
ACD/KOC (pH 7.4): 312.36
Polar Surface Area: 16 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 116.6±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.82  (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):  770.3
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  783.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-005  atm-m3/mole
   Group Method:   1.23E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.039E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -3.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8596
   Biowin2 (Non-Linear Model)     :   0.9604
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7334  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4846  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5200
   Biowin6 (MITI Non-Linear Model):   0.6025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3747
 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  ): 5.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.44E-008 
       Octanol/air (Koa) model:  1.63E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.6E-006 
       Mackay model           :  3.55E-006 
       Octanol/air (Koa) model:  1.3E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4080 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 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    :  397.2
      Log Koc:  2.599 

 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 = 1.241 (BCF = 17.42)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       50.8  hours   (2.117 days)
    Half-Life from Model Lake :      641.8  hours   (26.74 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.04  percent
    Total to Air:                0.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0764          1.28         1000       
   Water     22.6            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.192           8.1e+003     0          
     Persistence Time: 895 hr




                    

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