ChemSpider 2D Image | 2,5-Diethyl-4-iodobenzoic acid | C11H13IO2

2,5-Diethyl-4-iodobenzoic acid

  • Molecular FormulaC11H13IO2
  • Average mass304.124 Da
  • Monoisotopic mass303.996002 Da
  • ChemSpider ID9441680

More details:

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

100127-56-8 [RN]
2,5-Diethyl-4-iodbenzoesäure [German] [ACD/IUPAC Name]
2,5-Diethyl-4-iodobenzoic acid [ACD/IUPAC Name]
2,5-Diethyl-4-iodo-benzoic acid
Acide 2,5-diéthyl-4-iodobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2,5-diethyl-4-iodo- [ACD/Index Name]
2,5-DIETHYL-4-IODO-BENZOICACID
MFCD09033366 [MDL number]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 355.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 168.6±27.9 °C
Index of Refraction: 1.603
Molar Refractivity: 65.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 41.98
ACD/KOC (pH 5.5): 155.04
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 2.41
ACD/KOC (pH 7.4): 8.89
Polar Surface Area: 37 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 189.7±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-006  (Modified Grain method)
    Subcooled liquid VP: 6.03E-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):  0.9691
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0927 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-008  atm-m3/mole
   Group Method:   3.97E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.209E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -5.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1303
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4203  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1526  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2938
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5081
 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):  0.00804 Pa (6.03E-005 mm Hg)
  Log Koa (Koawin est  ): 10.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000373 
       Octanol/air (Koa) model:  0.00671 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0133 
       Mackay model           :  0.029 
       Octanol/air (Koa) model:  0.349 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1636 E-12 cm3/molecule-sec
      Half-Life =     2.569 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0211 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  239.5
      Log Koc:  2.379 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.572E+004  hours   (1072 days)
    Half-Life from Model Lake : 2.807E+005  hours   (1.17E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.206           61.7         1000       
   Water     9.85            900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  13.9            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

Click to predict properties on the Chemicalize site


Advertisement