ChemSpider 2D Image | 1-(2-Chloroethyl)pyrrole | C6H8ClN

1-(2-Chloroethyl)pyrrole

  • Molecular FormulaC6H8ClN
  • Average mass129.587 Da
  • Monoisotopic mass129.034531 Da
  • ChemSpider ID10492095

More details:

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

1-(2-Chlorethyl)-1H-pyrrol [German] [ACD/IUPAC Name]
1-(2-Chloroethyl)-1H-pyrrole [ACD/IUPAC Name]
1-(2-Chloroéthyl)-1H-pyrrole [French] [ACD/IUPAC Name]
1-(2-Chloroethyl)pyrrole
1H-Pyrrole, 1-(2-chloroethyl)- [ACD/Index Name]
77200-24-9 [RN]
[77200-24-9] [RN]
1-(2-chloroethyl)azole
1-(2-chloroethyl)-pyrrole
1-(2-Chloroethyl)pyrrole (en)

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

MFCD00191330 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 184.8±23.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.4±3.0 kJ/mol
Flash Point: 65.6±22.6 °C
Index of Refraction: 1.514
Molar Refractivity: 36.2±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.78
ACD/KOC (pH 5.5): 305.30
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.78
ACD/KOC (pH 7.4): 305.30
Polar Surface Area: 5 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 35.7±7.0 dyne/cm
Molar Volume: 120.3±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.645  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1291
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1526.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.05E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.519E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -2.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5745
   Biowin2 (Non-Linear Model)     :   0.3353
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7396  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4594
   Biowin6 (MITI Non-Linear Model):   0.3740
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4917
 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):  78.3 Pa (0.587 mm Hg)
  Log Koa (Koawin est  ): 4.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E-008 
       Octanol/air (Koa) model:  9.82E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.38E-006 
       Mackay model           :  3.07E-006 
       Octanol/air (Koa) model:  7.85E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.7728 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.159 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.23E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.8
      Log Koc:  2.714 

 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 = 0.972 (BCF = 9.372)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  9.05E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.526  hours
    Half-Life from Model Lake :      188.5  hours   (7.853 days)

 Removal In Wastewater Treatment:
    Total removal:               6.80  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.26  percent
    Total to Air:                4.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.294           2.32         1000       
   Water     27              900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 600 hr

Click to predict properties on the Chemicalize site


Advertisement