ChemSpider 2D Image | Iophendylate, m- | C19H29IO2

Iophendylate, m-

  • Molecular FormulaC19H29IO2
  • Average mass416.337 Da
  • Monoisotopic mass416.121216 Da
  • ChemSpider ID4447628

More details:

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

10-(3-Iodophényl)undécanoate d'éthyle [French] [ACD/IUPAC Name]
1320-11-2 [RN]
BENZENEDECANOIC ACID, 3-IODO-.IOTA.-METHYL-, ETHYL ESTER
Benzenedecanoic acid, 3-iodo-iota-methyl-, ethyl ester [ACD/Index Name]
Ethyl 10-(3-iodophenyl)undecanoate [ACD/IUPAC Name]
ethyl ester3-iodo-?-methyl-benzenedecanoic acid
Ethyl-10-(3-iodphenyl)undecanoat [German] [ACD/IUPAC Name]
Iophendylate, m-
Iophendylate, m Iofendylate
m-Iophendylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

92C29S2462 [DBID]
UNII:92C29S2462 [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: 423.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 210.2±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):  4.33E-007  (Modified Grain method)
    Subcooled liquid VP: 6.12E-006 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):  0.0003015
       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]:  7.868E-004 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 =  17.5126 E-12 cm3/molecule-sec
      Half-Life =     0.611 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.329 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       0.17            14.7         1000       
   Water     1.9             900          1000       
   Soil      28.9            1.8e+003     1000       
   Sediment  69              8.1e+003     0          
     Persistence Time: 3.17e+003 hr

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