ChemSpider 2D Image | 4-(Propoxycarbonyl)phenyl 2-iodobenzoate | C17H15IO4

4-(Propoxycarbonyl)phenyl 2-iodobenzoate

  • Molecular FormulaC17H15IO4
  • Average mass410.203 Da
  • Monoisotopic mass410.001495 Da
  • ChemSpider ID12966040

More details:

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

2-Iodobenzoate de 4-(propoxycarbonyl)phényle [French] [ACD/IUPAC Name]
4-(Propoxycarbonyl)phenyl 2-iodobenzoate [ACD/IUPAC Name]
4-(Propoxycarbonyl)phenyl-2-iodbenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2-iodo-, 4-(propoxycarbonyl)phenyl ester [ACD/Index Name]
PROPYL 4-(2-IODOBENZOYLOXY)BENZOATE

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

Density: 1.5±0.1 g/cm3
Boiling Point: 478.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 242.9±24.6 °C
Index of Refraction: 1.607
Molar Refractivity: 91.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 2416.98
ACD/KOC (pH 5.5): 9190.57
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2416.98
ACD/KOC (pH 7.4): 9190.57
Polar Surface Area: 53 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 265.8±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.36E-007  (Modified Grain method)
    Subcooled liquid VP: 3.97E-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):  0.1341
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4116 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.157E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -5.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1420
   Biowin2 (Non-Linear Model)     :   0.0094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5868  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0398
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3888
 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):  0.000529 Pa (3.97E-006 mm Hg)
  Log Koa (Koawin est  ): 10.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00567 
       Octanol/air (Koa) model:  0.0191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.17 
       Mackay model           :  0.312 
       Octanol/air (Koa) model:  0.604 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9762 E-12 cm3/molecule-sec
      Half-Life =     2.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.793 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.241 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4456
      Log Koc:  3.649 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.522E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.270  days   
  Kb Half-Life at pH 7:      52.704  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.173 (BCF = 1488)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.509E+004  hours   (1462 days)
    Half-Life from Model Lake : 3.829E+005  hours   (1.595E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       0.179           51.6         1000       
   Water     8.62            900          1000       
   Soil      70.2            1.8e+003     1000       
   Sediment  21              8.1e+003     0          
     Persistence Time: 2.05e+003 hr

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