ChemSpider 2D Image | 1-Hydroxy-3-iodoacetone | C3H5IO2

1-Hydroxy-3-iodoacetone

  • Molecular FormulaC3H5IO2
  • Average mass199.975 Da
  • Monoisotopic mass199.933411 Da
  • ChemSpider ID2339922

More details:

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

1-Hydroxy-3-iodaceton [German] [ACD/IUPAC Name]
1-Hydroxy-3-iodo-2-propanone
1-Hydroxy-3-iodoacetone [ACD/IUPAC Name]
1-Hydroxy-3-iodoacétone [French] [ACD/IUPAC Name]
2-Propanone, 1-hydroxy-3-iodo- [ACD/Index Name]
38987-74-5 [RN]
3-iodo-1-hydroxypropan-2-one
1-HYDROXY-3-IODOPROPAN-2-ONE
3-Ihpo
MFCD20631817

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

47B867ZTVU [DBID]
UNII:47B867ZTVU [DBID]

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

Density: 2.2±0.1 g/cm3
Boiling Point: 240.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 55.5±6.0 kJ/mol
Flash Point: 99.5±21.8 °C
Index of Refraction: 1.581
Molar Refractivity: 30.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): 0.53
ACD/BCF (pH 5.5): 1.49
ACD/KOC (pH 5.5): 46.22
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.49
ACD/KOC (pH 7.4): 46.22
Polar Surface Area: 37 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 91.5±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) =  -0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.01  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.484e+005
       log Kow used: -0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57782 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.77E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.773E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.02  (KowWin est)
  Log Kaw used:  -4.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8179
   Biowin2 (Non-Linear Model)     :   0.6972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8947  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6664  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4949
   Biowin6 (MITI Non-Linear Model):   0.3657
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6289
 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):  1.25 Pa (0.00938 mm Hg)
  Log Koa (Koawin est  ): 4.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E-006 
       Octanol/air (Koa) model:  9.93E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.66E-005 
       Mackay model           :  0.000192 
       Octanol/air (Koa) model:  7.94E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9630 E-12 cm3/molecule-sec
      Half-Life =     3.610 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    43.318 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.77E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1436  hours   (59.85 days)
    Half-Life from Model Lake : 1.579E+004  hours   (657.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.97            86.6         1000       
   Water     44              360          1000       
   Soil      51.9            720          1000       
   Sediment  0.0812          3.24e+003    0          
     Persistence Time: 400 hr

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