ChemSpider 2D Image | 1-Propadienyl-1H-pyrrole | C7H7N

1-Propadienyl-1H-pyrrole

  • Molecular FormulaC7H7N
  • Average mass105.137 Da
  • Monoisotopic mass105.057846 Da
  • ChemSpider ID4482202

More details:

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

1H-Pyrrole, 1-(1,2-propadienyl)- [ACD/Index Name]
1-Propadienyl-1H-pyrrol [German] [ACD/IUPAC Name]
1-Propadienyl-1H-pyrrole [ACD/IUPAC Name]
1-Propadiényl-1H-pyrrole [French] [ACD/IUPAC Name]
1-(propa-1,2-dien-1-yl)-1H-pyrrole
19017-02-8 [RN]
1-allenylazole

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

Density: 0.8±0.1 g/cm3
Boiling Point: 161.7±13.0 °C at 760 mmHg
Vapour Pressure: 2.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.8±3.0 kJ/mol
Flash Point: 51.6±19.8 °C
Index of Refraction: 1.483
Molar Refractivity: 36.0±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.58
ACD/KOC (pH 5.5): 225.22
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.58
ACD/KOC (pH 7.4): 225.22
Polar Surface Area: 5 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 30.4±7.0 dyne/cm
Molar Volume: 126.2±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  152.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1599
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1761.8 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]:  3.045E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -2.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6975
   Biowin2 (Non-Linear Model)     :   0.8199
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9668  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6960  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4508
   Biowin6 (MITI Non-Linear Model):   0.5141
 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):  429 Pa (3.22 mm Hg)
  Log Koa (Koawin est  ): 4.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99E-009 
       Octanol/air (Koa) model:  7.55E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.52E-007 
       Mackay model           :  5.59E-007 
       Octanol/air (Koa) model:  6.04E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.0000 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.910 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.180000 E-17 cm3/molecule-sec
      Half-Life =     6.367 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.06E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  217.9
      Log Koc:  2.338 

 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 = 0.967 (BCF = 9.26)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.000115 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.267  hours
    Half-Life from Model Lake :      154.3  hours   (6.431 days)

 Removal In Wastewater Treatment:
    Total removal:               7.81  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.23  percent
    Total to Air:                5.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.363           1.8          1000       
   Water     29.3            360          1000       
   Soil      70.2            720          1000       
   Sediment  0.125           3.24e+003    0          
     Persistence Time: 337 hr

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