ChemSpider 2D Image | 3,4-Diethoxy-5-iodobenzoic acid | C11H13IO4

3,4-Diethoxy-5-iodobenzoic acid

  • Molecular FormulaC11H13IO4
  • Average mass336.123 Da
  • Monoisotopic mass335.985840 Da
  • ChemSpider ID788118

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

3,4-Diethoxy-5-iodbenzoesäure [German] [ACD/IUPAC Name]
3,4-Diethoxy-5-iodobenzoic acid [ACD/IUPAC Name]
Acide 3,4-diéthoxy-5-iodobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3,4-diethoxy-5-iodo- [ACD/Index Name]
3,4-Diethoxy-5-iodo-benzoic acid
712294-47-8 [RN]
AC1LIABK
AGN-PC-0JXTJR
AKOS000104046
MCULE-7781812161
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/42820061 [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: 409.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 201.3±28.7 °C
    Index of Refraction: 1.585
    Molar Refractivity: 68.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.16
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 13.16
    ACD/KOC (pH 5.5): 84.49
    ACD/LogD (pH 7.4): 0.76
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.82
    Polar Surface Area: 56 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 205.1±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.9E-007  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  5.525
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.877 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 :   1.55E-010  atm-m3/mole
   Group Method:   1.73E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.925E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -8.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2696
   Biowin2 (Non-Linear Model)     :   0.0078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3831  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2117
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1597
 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):  0.00212 Pa (1.59E-005 mm Hg)
  Log Koa (Koawin est  ): 11.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  0.181 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0486 
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  0.935 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2126 E-12 cm3/molecule-sec
      Half-Life =     0.660 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.917 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0752 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.16
      Log Koc:  1.625 

 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: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.205E+004  hours   (2585 days)
    Half-Life from Model Lake : 6.771E+005  hours   (2.821E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.106           15.8         1000       
   Water     12.5            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  1.36            8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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