ChemSpider 2D Image | Isopropyl 2-iodylbenzoate | C10H11IO4

Isopropyl 2-iodylbenzoate

  • Molecular FormulaC10H11IO4
  • Average mass322.096 Da
  • Monoisotopic mass321.970184 Da
  • ChemSpider ID9913471

More details:

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

2-Iodylbenzoate d'isopropyle [French] [ACD/IUPAC Name]
674776-90-0 [RN]
Benzoic acid, 2-iodyl-, 1-methylethyl ester [ACD/Index Name]
Isopropyl 2-iodylbenzoate [ACD/IUPAC Name]
Isopropyl-2-iodylbenzoat [German] [ACD/IUPAC Name]
1-METHYL-2-IODYLBENZOIC ACID ETHYL ESTER
BENZOIC ACID, 2-IODYL-,1-METHYLETHYL ESTER
Benzoic acid,2-iodyl-,1-methylethyl ester
BENZOICACID,2-IODYL,1-METHYLETHYLESTER
PROPAN-2-YL 2-IODYLBENZOATE

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.47
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.95
ACD/LogD (pH 7.4): 0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.95
Polar Surface Area: 60 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00182  (Modified Grain method)
    Subcooled liquid VP: 0.00355 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):  3.699e+004
       log Kow used: -0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.098 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   1.81E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.085E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7684
   Biowin2 (Non-Linear Model)     :   0.9251
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6276  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6120  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0806
   Biowin6 (MITI Non-Linear Model):   0.0197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3012
 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):  0.473 Pa (0.00355 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.34E-006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000229 
       Mackay model           :  0.000507 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6105 E-12 cm3/molecule-sec
      Half-Life =     2.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.839 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000368 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1115
      Log Koc:  3.047 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      59.89  hours   (2.495 days)
    Half-Life from Model Lake :      803.8  hours   (33.49 days)

 Removal In Wastewater Treatment:
    Total removal:               2.83  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                1.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.07            55.7         1000       
   Water     53.7            900          1000       
   Soil      42.1            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 493 hr

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