ChemSpider 2D Image | Iofendylate | C19H29IO2

Iofendylate

  • Molecular FormulaC19H29IO2
  • Average mass416.337 Da
  • Monoisotopic mass416.121216 Da
  • ChemSpider ID7178

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10-(4-Iodophényl)undécanoate d'éthyle [French] [ACD/IUPAC Name]
202-787-8 [EINECS]
4-Iodo-iota-methylbenzenedecanoic Acid Ethyl Ester
6V3I57K9UL
Benzenedecanoic acid, 4-iodo-iota-methyl-, ethyl ester [ACD/Index Name]
Ethyl 10-(4-iodophenyl)undecanoate [ACD/IUPAC Name]
Ethyl-10-(4-iodphenyl)undecanoat [German] [ACD/IUPAC Name]
Iofendilato [Spanish] [INN]
Iofendylate [INN] [Wiki]
Iofendylatum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2661373 [DBID]
HSDB 3346 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 421.2±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.5±3.0 kJ/mol
    Flash Point: 208.5±24.0 °C
    Index of Refraction: 1.527
    Molar Refractivity: 101.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 7.73
    ACD/LogD (pH 5.5): 6.67
    ACD/BCF (pH 5.5): 69199.08
    ACD/KOC (pH 5.5): 101420.21
    ACD/LogD (pH 7.4): 6.67
    ACD/BCF (pH 7.4): 69199.08
    ACD/KOC (pH 7.4): 101420.21
    Polar Surface Area: 26 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 38.2±3.0 dyne/cm
    Molar Volume: 330.1±3.0 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) =  8.09
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  405.47  (Adapted Stein & Brown method)
        Melting Pt (deg C):  139.08  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.12E-006  (Modified Grain method)
        MP  (exp database):  < 25 deg C
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  0.0003015
           log Kow used: 8.09 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.00040733 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.58E-005  atm-m3/mole
       Group Method:   2.28E-005  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.112E-002 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  8.09  (KowWin est)
      Log Kaw used:  -2.642  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.732
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0196
       Biowin2 (Non-Linear Model)     :   0.0003
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2995  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2804  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0981
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6196
     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):  0.000816 Pa (6.12E-006 mm Hg)
      Log Koa (Koawin est  ): 10.732
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00368 
           Octanol/air (Koa) model:  0.0132 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.117 
           Mackay model           :  0.227 
           Octanol/air (Koa) model:  0.514 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  16.0097 E-12 cm3/molecule-sec
          Half-Life =     0.668 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     8.017 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.172 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  9.264E+004
          Log Koc:  4.967 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.848E-002  L/mol-sec
      Kb Half-Life at pH 8:     281.632  days   
      Kb Half-Life at pH 7:       7.711  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.823 (BCF = 66.49)
           log Kow used: 8.09 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.28E-005 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      54.48  hours   (2.27 days)
        Half-Life from Model Lake :      765.4  hours   (31.89 days)
    
     Removal In Wastewater Treatment:
        Total removal:              94.02  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.24  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       0.198           16           1000       
       Water     1.92            900          1000       
       Soil      28              1.8e+003     1000       
       Sediment  69.9            8.1e+003     0          
         Persistence Time: 3.12e+003 hr
    
    
    
    
                        

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