ChemSpider 2D Image | (2Z)-3-Iodoacrylic acid | C3H3IO2

(2Z)-3-Iodoacrylic acid

  • Molecular FormulaC3H3IO2
  • Average mass197.959 Da
  • Monoisotopic mass197.917770 Da
  • ChemSpider ID558894
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-3-Iodacrylsäure [German] [ACD/IUPAC Name]
(2Z)-3-iodo-2-propenoic acid
(2Z)-3-Iodoacrylic acid [ACD/IUPAC Name]
(Z)-(3)-Iodoacrylic acid
2-Propenoic acid, 3-iodo-, (2Z)- [ACD/Index Name]
Acide (2Z)-3-iodoacrylique [French] [ACD/IUPAC Name]
MFCD00274189 [MDL number]
(2Z)-3-IODOPROP-2-ENOIC ACID
(2Z)-3-IODOPROP-2-ENOIC ACID|(2Z)-3-IODOPROP-2-ENOIC ACID
(E)-3-Iodo-2-propenoic acid
More...

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

Density: 2.3±0.1 g/cm3
Boiling Point: 248.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.5±6.0 kJ/mol
Flash Point: 104.0±22.6 °C
Index of Refraction: 1.637
Molar Refractivity: 30.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.06
ACD/LogD (pH 5.5): -1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 85.1±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0215  (Modified Grain method)
    Subcooled liquid VP: 0.0339 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):  1.227e+004
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15992 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.564E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -5.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7260
   Biowin2 (Non-Linear Model)     :   0.6986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1263  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9477  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3167
   Biowin6 (MITI Non-Linear Model):   0.1195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8758
 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):  4.52 Pa (0.0339 mm Hg)
  Log Koa (Koawin est  ): 6.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.64E-007 
       Octanol/air (Koa) model:  2.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.4E-005 
       Mackay model           :  5.31E-005 
       Octanol/air (Koa) model:  0.000175 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6524 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =   6.3440 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.892 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.686 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.012250 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.024500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    93.551 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    46.775 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 3.85E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.214
      Log Koc:  0.345 

 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: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.269E+004  hours   (945.6 days)
    Half-Life from Model Lake : 2.477E+005  hours   (1.032E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.663           44.5         1000       
   Water     35.1            360          1000       
   Soil      64.2            720          1000       
   Sediment  0.0722          3.24e+003    0          
     Persistence Time: 551 hr




                    

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