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Search term: 477889-91-1 (Found by approved synonym)
ChemSpider 2D Image | 2-(2,5-Dimethyl-1H-pyrrol-1-yl)-5-iodopyridine | C11H11IN2

2-(2,5-Dimethyl-1H-pyrrol-1-yl)-5-iodopyridine

  • Molecular FormulaC11H11IN2
  • Average mass298.123 Da
  • Monoisotopic mass297.996674 Da
  • ChemSpider ID1214479

More details:

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

2-(2,5-Dimethyl-1H-pyrrol-1-yl)-5-iodopyridine [ACD/IUPAC Name]
2-(2,5-Diméthyl-1H-pyrrol-1-yl)-5-iodopyridine [French] [ACD/IUPAC Name]
2-(2,5-Dimethyl-1H-pyrrol-1-yl)-5-iodpyridin [German] [ACD/IUPAC Name]
477889-91-1 [RN]
Pyridine, 2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-iodo- [ACD/Index Name]
1-(5-iodopyridin-2-yl)-2,5-dimethyl-1H-pyrrole
1-(5-Iodopyridin-2-yl)-2,5-dimethyl-1H-pyrrole2-Amino-5-Iodopyridine
2-(2,5-dimethylpyrrol-1-yl)-5-iodopyridine
2-(2,5-Dimethyl-pyrrol-1-yl)-5-iodo-pyridine
5-iodo-2-(2,5-dimethyl-1h-pyrrol-1-yl) pyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01383783 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 359.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.2±3.0 kJ/mol
    Flash Point: 171.4±27.9 °C
    Index of Refraction: 1.654
    Molar Refractivity: 67.4±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 3.02
    ACD/BCF (pH 5.5): 115.34
    ACD/KOC (pH 5.5): 1041.32
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 115.34
    ACD/KOC (pH 7.4): 1041.32
    Polar Surface Area: 18 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 43.0±7.0 dyne/cm
    Molar Volume: 184.0±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000164 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):  8.443
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  193.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-011  atm-m3/mole
   Group Method:   6.89E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.199E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -9.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1982
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1315  (months      )
   Biowin4 (Primary Survey Model) :   3.1347  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4683
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2565
 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):  0.0219 Pa (0.000164 mm Hg)
  Log Koa (Koawin est  ): 13.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000137 
       Octanol/air (Koa) model:  2.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00493 
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00789 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2993
      Log Koc:  3.476 

 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 = 2.161 (BCF = 145)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.467E+006  hours   (6.113E+004 days)
    Half-Life from Model Lake : 1.601E+007  hours   (6.669E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.00302         1.28         1000       
   Water     9.27            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  1.39            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

    Click to predict properties on the Chemicalize site


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