ChemSpider 2D Image | Acetyl iodide | C2H3IO

Acetyl iodide

  • Molecular FormulaC2H3IO
  • Average mass169.949 Da
  • Monoisotopic mass169.922852 Da
  • ChemSpider ID10051

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

200-590-1 [EINECS]
507-02-8 [RN]
Acetyl iodide [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Acetyliodid [German] [ACD/IUPAC Name]
Ethanoic acid iodide
ethanoyl iodide
Iodure d'acétyle [French] [ACD/IUPAC Name]
JAL3KV9I1O
[507-02-8] [RN]
Acetyl iodide [UN1898] [Corrosive]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UN 1898 [DBID]
UN1898 [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: 105.5±9.0 °C at 760 mmHg
Vapour Pressure: 29.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.4±3.0 kJ/mol
Flash Point: 17.6±18.7 °C
Index of Refraction: 1.540
Molar Refractivity: 24.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.15
ACD/KOC (pH 5.5): 96.34
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.15
ACD/KOC (pH 7.4): 96.34
Polar Surface Area: 17 Å2
Polarizability: 9.6±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 77.5±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) =  0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  134.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  31.1  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  108 deg C
    VP  (exp database):  3.24E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.774e+004
       log Kow used: 0.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3728e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.204E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.03  (KowWin est)
  Log Kaw used:  -2.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6666
   Biowin2 (Non-Linear Model)     :   0.6446
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8236  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6025  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2070
   Biowin6 (MITI Non-Linear Model):   0.0862
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  4.32E+003 Pa (32.4 mm Hg)
  Log Koa (Koawin est  ): 2.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94E-010 
       Octanol/air (Koa) model:  3.28E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.51E-008 
       Mackay model           :  5.56E-008 
       Octanol/air (Koa) model:  2.62E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0091 E-12 cm3/molecule-sec
      Half-Life =  1173.835 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.03E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.211
      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: 0.03 (estimated)

 Volatilization from Water:
    Henry LC:  0.000196 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.224  hours
    Half-Life from Model Lake :      166.3  hours   (6.929 days)

 Removal In Wastewater Treatment:
    Total removal:              10.39  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.63  percent
    Total to Air:                8.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       26.2            2.82e+004    1000       
   Water     42.5            360          1000       
   Soil      31.2            720          1000       
   Sediment  0.0784          3.24e+003    0          
     Persistence Time: 240 hr




                    

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