ChemSpider 2D Image | 5-IODO-2-(PYRROL-1-YL)PYRIDINE | C9H7IN2

5-IODO-2-(PYRROL-1-YL)PYRIDINE

  • Molecular FormulaC9H7IN2
  • Average mass270.070 Da
  • Monoisotopic mass269.965393 Da
  • ChemSpider ID1218742

More details:

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

338748-93-9 [RN]
5-Iod-2-(1H-pyrrol-1-yl)pyridin [German] [ACD/IUPAC Name]
5-Iodo-2-(1H-pyrrol-1-yl)pyridine [ACD/IUPAC Name]
5-Iodo-2-(1H-pyrrol-1-yl)pyridine [French] [ACD/IUPAC Name]
5-IODO-2-(PYRROL-1-YL)PYRIDINE
Pyridine, 5-iodo-2-(1H-pyrrol-1-yl)- [ACD/Index Name]
5-iodo-2-pyrrol-1-ylpyridine
5-Iodo-2-pyrrol-1-yl-pyridine
5-iodo-2-pyrrolylpyridine
MFCD01315196 [MDL number]

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

ZINC01389481 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 327.7±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.7±3.0 kJ/mol
    Flash Point: 152.0±23.7 °C
    Index of Refraction: 1.689
    Molar Refractivity: 58.6±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.66
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 66.79
    ACD/KOC (pH 5.5): 704.29
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 66.79
    ACD/KOC (pH 7.4): 704.29
    Polar Surface Area: 18 Å2
    Polarizability: 23.2±0.5 10-24cm3
    Surface Tension: 50.4±7.0 dyne/cm
    Molar Volume: 153.5±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000133  (Modified Grain method)
    Subcooled liquid VP: 0.000633 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  105.3
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1972 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-011  atm-m3/mole
   Group Method:   3.62E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.488E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -9.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2942
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3432  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3123  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4513
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8091
 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):  0.0844 Pa (0.000633 mm Hg)
  Log Koa (Koawin est  ): 12.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55E-005 
       Octanol/air (Koa) model:  0.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00128 
       Mackay model           :  0.00284 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.2123 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.165 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1095
      Log Koc:  3.039 

 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 = 1.319 (BCF = 20.82)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.658E+006  hours   (1.107E+005 days)
    Half-Life from Model Lake :   2.9E+007  hours   (1.208E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00285         2.33         1000       
   Water     15.2            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.156           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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