ChemSpider 2D Image | 1-(4-iodophenyl)-2,5-dimethylpyrrole-3-carbaldehyde | C13H12INO

1-(4-iodophenyl)-2,5-dimethylpyrrole-3-carbaldehyde

  • Molecular FormulaC13H12INO
  • Average mass325.145 Da
  • Monoisotopic mass324.996338 Da
  • ChemSpider ID611801

More details:

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

1-(4-Iodophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde [ACD/IUPAC Name]
1-(4-Iodo-phenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
1-(4-Iodophényl)-2,5-diméthyl-1H-pyrrole-3-carbaldéhyde [French] [ACD/IUPAC Name]
1-(4-iodophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
1-(4-Iodphenyl)-2,5-dimethyl-1H-pyrrol-3-carbaldehyd [German] [ACD/IUPAC Name]
1H-Pyrrole-3-carboxaldehyde, 1-(4-iodophenyl)-2,5-dimethyl- [ACD/Index Name]
241488-81-3 [RN]
1-(4-iodophenyl)-2,5-dimethyl-pyrrole-3-carbaldehyde
AC1LDV4G
AC1Q2II6
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2183/0091774 [DBID]
AG-690/11154417 [DBID]
BAS 00479811 [DBID]
ZINC00083425 [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: 398.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.9±3.0 kJ/mol
    Flash Point: 194.9±27.9 °C
    Index of Refraction: 1.632
    Molar Refractivity: 74.4±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.45
    ACD/LogD (pH 5.5): 4.26
    ACD/BCF (pH 5.5): 1015.26
    ACD/KOC (pH 5.5): 4939.78
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1015.26
    ACD/KOC (pH 7.4): 4939.78
    Polar Surface Area: 22 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 42.8±7.0 dyne/cm
    Molar Volume: 208.8±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-006  (Modified Grain method)
    Subcooled liquid VP: 2.32E-005 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):  0.9862
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2623 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-011  atm-m3/mole
   Group Method:   3.22E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.939E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -9.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2281
   Biowin2 (Non-Linear Model)     :   0.0364
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3083  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3111  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1038
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2620
 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):  0.00309 Pa (2.32E-005 mm Hg)
  Log Koa (Koawin est  ): 13.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00097 
       Octanol/air (Koa) model:  10.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0338 
       Mackay model           :  0.072 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.8242 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.652 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3024
      Log Koc:  3.481 

 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 = 2.859 (BCF = 722.4)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.279E+005  hours   (1.366E+004 days)
    Half-Life from Model Lake : 3.577E+006  hours   (1.49E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       0.0155          1.3          1000       
   Water     11.2            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  11              8.1e+003     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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