ChemSpider 2D Image | Iodoacetic acid | C2H3IO2

Iodoacetic acid

  • Molecular FormulaC2H3IO2
  • Average mass185.949 Da
  • Monoisotopic mass185.917770 Da
  • ChemSpider ID5050

More details:



Featured data source



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

64-69-7 [RN]
Acetic acid, 2-iodo- [ACD/Index Name]
Acide iodoacétique [French] [ACD/IUPAC Name]
Iodessigsäure [German] [ACD/IUPAC Name]
Iodoacetic acid [ACD/IUPAC Name]
2-iodoacetate
2-iodoacetic acid
2-iodoethanoic acid
307-34-6 [RN]
4-02-00-00534 (Beilstein Handbook Reference) [Beilstein]
More...

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

WF5188V710 [DBID]
00652_FLUKA [DBID]
AI3-52119 [DBID]
BRN 1739079 [DBID]
CCRIS 667 [DBID]
HSDB 4008 [DBID]
I4386_SIAL [DBID]
NSC 2125 [DBID]
NSC2125 [DBID]
UNII:WF5188V710 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.5±0.1 g/cm3
Boiling Point: 262.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 55.0±6.0 kJ/mol
Flash Point: 112.3±22.6 °C
Index of Refraction: 1.606
Molar Refractivity: 25.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.76
ACD/LogD (pH 5.5): -1.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 58.6±3.0 dyne/cm
Molar Volume: 75.0±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0323  (Modified Grain method)
    MP  (exp database):  82.5 deg C
    Subcooled liquid VP: 0.114 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):  2.426e+004
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2163e+005 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 :   4.09E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.258E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -5.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7317
   Biowin2 (Non-Linear Model)     :   0.7333
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1529  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9650  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3895
   Biowin6 (MITI Non-Linear Model):   0.2178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0488
 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):  15.2 Pa (0.114 mm Hg)
  Log Koa (Koawin est  ): 6.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-007 
       Octanol/air (Koa) model:  1.04E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.13E-006 
       Mackay model           :  1.58E-005 
       Octanol/air (Koa) model:  8.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8913 E-12 cm3/molecule-sec
      Half-Life =    12.001 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.15E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.201
      Log Koc:  0.079 

 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: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.952E+004  hours   (813.4 days)
    Half-Life from Model Lake : 2.131E+005  hours   (8878 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.84            288          1000       
   Water     36.5            360          1000       
   Soil      62.5            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 563 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form