ChemSpider 2D Image | 2,4-Diiodo-6-{[methyl(1-methyl-4-piperidinyl)amino]methyl}phenol | C14H20I2N2O

2,4-Diiodo-6-{[methyl(1-methyl-4-piperidinyl)amino]methyl}phenol

  • Molecular FormulaC14H20I2N2O
  • Average mass486.130 Da
  • Monoisotopic mass485.966492 Da
  • ChemSpider ID2122304

More details:






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

2,4-bis(iodanyl)-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenol
2,4-Diiod-6-{[methyl(1-methyl-4-piperidinyl)amino]methyl}phenol [German] [ACD/IUPAC Name]
2,4-Diiodo-6-{[methyl(1-methyl-4-piperidinyl)amino]methyl}phenol [ACD/IUPAC Name]
2,4-Diiodo-6-{[méthyl(1-méthyl-4-pipéridinyl)amino]méthyl}phénol [French] [ACD/IUPAC Name]
Phenol, 2,4-diiodo-6-[[methyl(1-methyl-4-piperidinyl)amino]methyl]- [ACD/Index Name]
2,4-diiodo-6-((methyl(1-methylpiperidin-4-yl)amino)methyl)phenol
2,4-DIiodo-6-([methyl(1-methylpiperidin-4-yl)amino]methyl)phenol
2,4-DIIODO-6-([METHYL(1-METHYLPIPERIDIN-4-YL)-AMINO]METHYL)PHENOL
2,4-diiodo-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenol
2,4-diiodo-6-{[methyl(1-methylpiperidin-4-yl)amino]methyl}phenol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.9±0.1 g/cm3
    Boiling Point: 429.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.2±3.0 kJ/mol
    Flash Point: 213.8±28.7 °C
    Index of Refraction: 1.694
    Molar Refractivity: 96.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): 1.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.43
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 4.88
    ACD/KOC (pH 7.4): 26.10
    Polar Surface Area: 27 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 62.1±5.0 dyne/cm
    Molar Volume: 252.3±5.0 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) =  4.09
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  442.06  (Adapted Stein & Brown method)
        Melting Pt (deg C):  185.53  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.8E-009  (Modified Grain method)
        Subcooled liquid VP: 1.33E-007 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):  10.85
           log Kow used: 4.09 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  700.97 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.43E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.651E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.09  (KowWin est)
      Log Kaw used:  -12.463  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.553
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -1.2958
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.5818  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.3559  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -1.5547
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.0308
     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):  1.77E-005 Pa (1.33E-007 mm Hg)
      Log Koa (Koawin est  ): 16.553
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.169 
           Octanol/air (Koa) model:  8.77E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.859 
           Mackay model           :  0.931 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 196.2957 E-12 cm3/molecule-sec
          Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.654 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.44E+004
          Log Koc:  4.647 
    
     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 = 2.052 (BCF = 112.8)
           log Kow used: 4.09 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.531E+011  hours   (6.381E+009 days)
        Half-Life from Model Lake : 1.671E+012  hours   (6.961E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              34.34  percent
        Total biodegradation:        0.35  percent
        Total sludge adsorption:    33.98  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       1.31e-007       1.31         1000       
       Water     3.96            4.32e+003    1000       
       Soil      93.9            8.64e+003    1000       
       Sediment  2.15            3.89e+004    0          
         Persistence Time: 8.19e+003 hr
    
    
    
    
                        

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