ChemSpider 2D Image | 3-vinylpyrrole | C6H7N


  • Molecular FormulaC6H7N
  • Average mass93.127 Da
  • Monoisotopic mass93.057846 Da
  • ChemSpider ID8164800

More details:

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

3-Vinyl-1H-pyrrol [German] [ACD/IUPAC Name]
3-Vinyl-1H-pyrrole [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 189.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.9±3.0 kJ/mol
Flash Point: 69.6±10.0 °C
Index of Refraction: 1.590
Molar Refractivity: 31.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.80
ACD/KOC (pH 5.5): 191.18
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.80
ACD/KOC (pH 7.4): 191.18
Polar Surface Area: 16 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 93.7±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  168.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65  (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) =  2258.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.65E-006  atm-m3/mole
   Group Method:   4.06E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.488E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -3.721  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.501
      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)    :   0.4783
   Biowin6 (MITI Non-Linear Model):   0.5703
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3292
 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):  200 Pa (1.5 mm Hg)
  Log Koa (Koawin est  ): 5.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E-008 
       Octanol/air (Koa) model:  7.78E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.42E-007 
       Mackay model           :  1.2E-006 
       Octanol/air (Koa) model:  6.22E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.7172 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.989 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): 8.71E-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:  4.06E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      140.2  hours   (5.84 days)
    Half-Life from Model Lake :       1610  hours   (67.08 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  percent
    Total to Air:                0.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.22            1.72         1000       
   Water     34.9            360          1000       
   Soil      64.8            720          1000       
   Sediment  0.0998          3.24e+003    0          
     Persistence Time: 391 hr


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