ChemSpider 2D Image | vinylpyrrole | C6H7N


  • Molecular FormulaC6H7N
  • Average mass93.127 Da
  • Monoisotopic mass93.057846 Da
  • ChemSpider ID4482201

More details:

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

1H-Pyrrole, 1-ethenyl- [ACD/Index Name]
1-Vinyl-1H-pyrrol [German] [ACD/IUPAC Name]
1-Vinyl-1H-pyrrole [ACD/IUPAC Name]
1-Vinyl-1H-pyrrole [French] [ACD/IUPAC Name]
13401-81-5 [RN]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 107.3±13.0 °C at 760 mmHg
Vapour Pressure: 27.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.6±3.0 kJ/mol
Flash Point: 18.7±19.8 °C
Index of Refraction: 1.483
Molar Refractivity: 31.4±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.31
ACD/KOC (pH 5.5): 209.91
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.31
ACD/KOC (pH 7.4): 209.91
Polar Surface Area: 5 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 30.1±7.0 dyne/cm
Molar Volume: 110.0±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  128.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -41.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3684
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3613 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.559E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -2.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7032
   Biowin2 (Non-Linear Model)     :   0.8437
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9934  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7134  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4865
   Biowin6 (MITI Non-Linear Model):   0.5995
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2338
 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):  1.32E+003 Pa (9.9 mm Hg)
  Log Koa (Koawin est  ): 4.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E-009 
       Octanol/air (Koa) model:  3.15E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.21E-008 
       Mackay model           :  1.82E-007 
       Octanol/air (Koa) model:  2.52E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.3000 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.942 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.32E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  280.7
      Log Koc:  2.448 

 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 = 0.671 (BCF = 4.69)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  0.000115 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.898  hours
    Half-Life from Model Lake :      145.3  hours   (6.052 days)

 Removal In Wastewater Treatment:
    Total removal:               7.50  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                5.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.421           1.65         1000       
   Water     35.9            360          1000       
   Soil      63.6            720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 288 hr


Click to predict properties on the Chemicalize site

Feedback Form