ChemSpider 2D Image | 2H-Pyrrole | C4H5N

2H-Pyrrole

  • Molecular FormulaC4H5N
  • Average mass67.089 Da
  • Monoisotopic mass67.042198 Da
  • ChemSpider ID5256848

More details:

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

2H-Pyrrol [German] [ACD/IUPAC Name]
2H-Pyrrole [ACD/Index Name] [ACD/IUPAC Name]
2H-Pyrrole [French] [ACD/Index Name] [ACD/IUPAC Name]
1633591 [Beilstein]
287-97-8 [RN]

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

CHEBI:35558 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 119.0±23.0 °C at 760 mmHg
Vapour Pressure: 19.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.2±3.0 kJ/mol
Flash Point: 16.7±23.4 °C
Index of Refraction: 1.506
Molar Refractivity: 21.5±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.54
ACD/LogD (pH 5.5): -0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.81
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 2.72
ACD/KOC (pH 7.4): 65.27
Polar Surface Area: 12 Å2
Polarizability: 8.5±0.5 10-24cm3
Surface Tension: 33.4±7.0 dyne/cm
Molar Volume: 72.3±7.0 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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  85.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -57.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  70.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3600
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3071.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.729E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -0.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7156
   Biowin2 (Non-Linear Model)     :   0.8866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0509  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7509  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5571
   Biowin6 (MITI Non-Linear Model):   0.6798
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6085
 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):  9.05E+003 Pa (67.9 mm Hg)
  Log Koa (Koawin est  ): 2.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.31E-010 
       Octanol/air (Koa) model:  1.28E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.2E-008 
       Mackay model           :  2.65E-008 
       Octanol/air (Koa) model:  1.02E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.2394 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.204 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 1.92E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.71
      Log Koc:  1.953 

 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 = 0.723 (BCF = 5.281)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.00332 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9803  hours   (58.82 min)
    Half-Life from Model Lake :      79.37  hours   (3.307 days)

 Removal In Wastewater Treatment:
    Total removal:              57.47  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.12  percent
    Total to Air:               56.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.32            1.05         1000       
   Water     72.6            360          1000       
   Soil      25.9            720          1000       
   Sediment  0.221           3.24e+003    0          
     Persistence Time: 88.9 hr

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