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Search term: MF = 'C_{17}H_{15}IO_{3}'
ChemSpider 2D Image | 2-(2,5-Dimethylphenyl)-2-oxoethyl 2-iodobenzoate | C17H15IO3

2-(2,5-Dimethylphenyl)-2-oxoethyl 2-iodobenzoate

  • Molecular FormulaC17H15IO3
  • Average mass394.204 Da
  • Monoisotopic mass394.006592 Da
  • ChemSpider ID1025818

More details:

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

2-(2,5-Dimethylphenyl)-2-oxoethyl 2-iodobenzoate [ACD/IUPAC Name]
2-(2,5-Dimethylphenyl)-2-oxoethyl-2-iodbenzoat [German] [ACD/IUPAC Name]
2-Iodobenzoate de 2-(2,5-diméthylphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-iodo-, 2-(2,5-dimethylphenyl)-2-oxoethyl ester [ACD/Index Name]
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-iodobenzoate
2-Iodo-benzoic acid 2-(2,5-dimethyl-phenyl)-2-oxo-ethyl ester
355152-05-5 [RN]
AC1LOD2M
AGN-PC-0K25VT
AKOS001024308
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/42197598 [DBID]
ZINC00993118 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 489.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 249.7±27.3 °C
    Index of Refraction: 1.617
    Molar Refractivity: 90.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.14
    ACD/LogD (pH 5.5): 4.74
    ACD/BCF (pH 5.5): 2348.89
    ACD/KOC (pH 5.5): 9004.49
    ACD/LogD (pH 7.4): 4.74
    ACD/BCF (pH 7.4): 2348.89
    ACD/KOC (pH 7.4): 9004.49
    Polar Surface Area: 43 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 257.9±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.03E-008  (Modified Grain method)
    Subcooled liquid VP: 1.88E-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):  0.2045
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8103 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.24E-009  atm-m3/mole
   Group Method:   4.25E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.783E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -6.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0916
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2511  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2216  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1933
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7695
 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):  0.000251 Pa (1.88E-006 mm Hg)
  Log Koa (Koawin est  ): 11.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.012 
       Octanol/air (Koa) model:  0.0553 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.302 
       Mackay model           :  0.489 
       Octanol/air (Koa) model:  0.816 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4967 E-12 cm3/molecule-sec
      Half-Life =     1.427 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.121 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.395 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2380
      Log Koc:  3.377 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.242E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.852  days   
  Kb Half-Life at pH 7:     128.523  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.257 (BCF = 180.7)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  9.24E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.258E+005  hours   (5242 days)
    Half-Life from Model Lake : 1.373E+006  hours   (5.719E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.0746          34.2         1000       
   Water     8.82            900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  17.3            8.1e+003     0          
     Persistence Time: 2.08e+003 hr

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