ChemSpider 2D Image | 2,5-Diethyl-1H-pyrrole | C8H13N

2,5-Diethyl-1H-pyrrole

  • Molecular FormulaC8H13N
  • Average mass123.196 Da
  • Monoisotopic mass123.104797 Da
  • ChemSpider ID120369

More details:

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

1H-Pyrrole, 2,5-diethyl- [ACD/Index Name]
2,5-Diethyl-1H-pyrrol [German] [ACD/IUPAC Name]
2,5-Diethyl-1H-pyrrole [ACD/IUPAC Name]
2,5-Diéthyl-1H-pyrrole [French] [ACD/IUPAC Name]
766-95-0 [RN]
"2,5-DIETHYL-1H-PYRROLE"
[766-95-0] [RN]
MFCD18427143 [MDL number]

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

  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1204 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 766950; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Precalculation of Gas Chromatographic Retention Indices of Organic Compounds from Boiling Points of their Structural Analogues, Zh. Struct. Khim., 40(1), 1999, 121-130, In original 123-130.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 189.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.8±3.0 kJ/mol
Flash Point: 69.2±10.0 °C
Index of Refraction: 1.508
Molar Refractivity: 39.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 39.83
ACD/KOC (pH 5.5): 486.49
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 39.83
ACD/KOC (pH 7.4): 486.50
Polar Surface Area: 16 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 133.4±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.206  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  292.2
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  250.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-005  atm-m3/mole
   Group Method:   3.54E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.143E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -3.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7982
   Biowin2 (Non-Linear Model)     :   0.9178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7772  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5329  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2515
   Biowin6 (MITI Non-Linear Model):   0.2687
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2425
 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):  25.3 Pa (0.19 mm Hg)
  Log Koa (Koawin est  ): 6.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-007 
       Octanol/air (Koa) model:  2.81E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.28E-006 
       Mackay model           :  9.47E-006 
       Octanol/air (Koa) model:  2.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.2026 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.88E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  878.6
      Log Koc:  2.944 

 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 = 1.576 (BCF = 37.65)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      19.49  hours
    Half-Life from Model Lake :      305.7  hours   (12.74 days)

 Removal In Wastewater Treatment:
    Total removal:               7.13  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.19  percent
    Total to Air:                1.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.153           1.27         1000       
   Water     24.1            360          1000       
   Soil      75.4            720          1000       
   Sediment  0.374           3.24e+003    0          
     Persistence Time: 438 hr

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