ChemSpider 2D Image | 4-Methoxyphenyl 3-iodo-4-methylbenzoate | C15H13IO3

4-Methoxyphenyl 3-iodo-4-methylbenzoate

  • Molecular FormulaC15H13IO3
  • Average mass368.166 Da
  • Monoisotopic mass367.990936 Da
  • ChemSpider ID876271

More details:

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

3-Iodo-4-méthylbenzoate de 4-méthoxyphényle [French] [ACD/IUPAC Name]
4-Methoxyphenyl 3-iodo-4-methylbenzoate [ACD/IUPAC Name]
4-Methoxyphenyl-3-iod-4-methylbenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 3-iodo-4-methyl-, 4-methoxyphenyl ester [ACD/Index Name]
(4-methoxyphenyl) 3-iodo-4-methylbenzoate
3-Iodo-4-methyl-benzoic acid 4-methoxy-phenyl ester
511250-67-2 [RN]
AC1LKAIY
AGN-PC-0JZEA9
AKOS000494377
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41675136 [DBID]
ZINC00676592 [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: 454.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 228.9±28.7 °C
    Index of Refraction: 1.617
    Molar Refractivity: 82.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.40
    ACD/LogD (pH 5.5): 4.70
    ACD/BCF (pH 5.5): 2183.00
    ACD/KOC (pH 5.5): 8544.59
    ACD/LogD (pH 7.4): 4.70
    ACD/BCF (pH 7.4): 2183.00
    ACD/KOC (pH 7.4): 8544.59
    Polar Surface Area: 36 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 235.2±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.51E-007  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  0.3533
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41076 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.304E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -5.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1744
   Biowin2 (Non-Linear Model)     :   0.0049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3479  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4270  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1288
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0666
 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):  0.00168 Pa (1.26E-005 mm Hg)
  Log Koa (Koawin est  ): 9.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00179 
       Octanol/air (Koa) model:  0.00214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0606 
       Mackay model           :  0.125 
       Octanol/air (Koa) model:  0.146 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2934 E-12 cm3/molecule-sec
      Half-Life =     0.585 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.016 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3223
      Log Koc:  3.508 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.159E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.920  days   
  Kb Half-Life at pH 7:      69.196  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.027 (BCF = 1064)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5793  hours   (241.4 days)
    Half-Life from Model Lake : 6.335E+004  hours   (2640 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.302           14           1000       
   Water     11.9            900          1000       
   Soil      68.7            1.8e+003     1000       
   Sediment  19.1            8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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