ChemSpider 2D Image | (E)-N-Hydroxy-1-[1-(4-iodophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methanimine | C13H13IN2O

(E)-N-Hydroxy-1-[1-(4-iodophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methanimine

  • Molecular FormulaC13H13IN2O
  • Average mass340.160 Da
  • Monoisotopic mass340.007263 Da
  • ChemSpider ID4505980

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-Hydroxy-1-[1-(4-iodophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methanimine [ACD/IUPAC Name]
(E)-N-Hydroxy-1-[1-(4-iodophényl)-2,5-diméthyl-1H-pyrrol-3-yl]méthanimine [French] [ACD/IUPAC Name]
(E)-N-Hydroxy-1-[1-(4-iodphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methanimin [German] [ACD/IUPAC Name]
1H-Pyrrole-3-carboxaldehyde, 1-(4-iodophenyl)-2,5-dimethyl-, oxime [ACD/Index Name]
(NE)-N-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydroxylamine
1-(4-iodophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde oxime
1-(4-Iodo-phenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde oxime
348576-86-3 [RN]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 424.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±3.0 kJ/mol
    Flash Point: 210.2±28.7 °C
    Index of Refraction: 1.646
    Molar Refractivity: 77.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 700.21
    ACD/KOC (pH 5.5): 3786.29
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 700.07
    ACD/KOC (pH 7.4): 3785.57
    Polar Surface Area: 38 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 45.3±7.0 dyne/cm
    Molar Volume: 213.5±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-009  (Modified Grain method)
    Subcooled liquid VP: 4.48E-008 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):  0.5908
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49609 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.17E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.546E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -10.598  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0637
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2528  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0928  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5696
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3515
 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):  5.97E-006 Pa (4.48E-008 mm Hg)
  Log Koa (Koawin est  ): 15.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.502 
       Octanol/air (Koa) model:  586 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.2120 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.84E+004
      Log Koc:  4.946 

 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 = 2.979 (BCF = 951.7)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  6.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.75E+009  hours   (7.292E+007 days)
    Half-Life from Model Lake : 1.909E+010  hours   (7.955E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       9.29e-005       1.27         1000       
   Water     9.11            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  12.8            8.1e+003     0          
     Persistence Time: 2.1e+003 hr

    Click to predict properties on the Chemicalize site


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