ChemSpider 2D Image | allyl iodide | C3H5I

allyl iodide

  • Molecular FormulaC3H5I
  • Average mass167.976 Da
  • Monoisotopic mass167.943588 Da
  • ChemSpider ID21171407

More details:



Featured data source



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

1-Propene, 3-iodo- [ACD/Index Name]
209-130-4 [EINECS]
3-Iod-1-propen [German] [ACD/IUPAC Name]
3-Iodo-1-propene [ACD/IUPAC Name]
3-Iodo-1-propène [French] [ACD/IUPAC Name]
3-Iodoprop-1-ene
3-iodopropene
556-56-9 [RN]
allyl iodide [Wiki]
allyliodide
More...

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

05990_FLUKA [DBID]
238325_ALDRICH [DBID]
BRN 1697594 [DBID]
MFCD00001094 [DBID]
NSC 18588 [DBID]
NSC18588 [DBID]
UN1723 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 103.0±0.0 °C at 760 mmHg
Vapour Pressure: 38.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.8±3.0 kJ/mol
Flash Point: 25.5±13.1 °C
Index of Refraction: 1.535
Molar Refractivity: 28.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.44
ACD/KOC (pH 5.5): 372.59
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.44
ACD/KOC (pH 7.4): 372.59
Polar Surface Area: 0 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 92.0±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  111.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -71.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  38.2  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -99.3 deg C
    BP  (exp database):  103 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  521.7
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1039 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.22E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.618E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -0.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6676
   Biowin2 (Non-Linear Model)     :   0.6510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8280  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6054  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2804
   Biowin6 (MITI Non-Linear Model):   0.1408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6415
 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):  4.84E+003 Pa (36.3 mm Hg)
  Log Koa (Koawin est  ): 2.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E-010 
       Octanol/air (Koa) model:  2.29E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.24E-008 
       Mackay model           :  4.96E-008 
       Octanol/air (Koa) model:  1.83E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4830 E-12 cm3/molecule-sec
      Half-Life =     0.522 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.266 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.157500 E-17 cm3/molecule-sec
      Half-Life =     7.276 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.6E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 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 = 1.176 (BCF = 15.01)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.00722 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.428  hours
    Half-Life from Model Lake :      124.3  hours   (5.177 days)

 Removal In Wastewater Treatment:
    Total removal:              74.21  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.40  percent
    Total to Air:               72.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.7            11.7         1000       
   Water     59.4            360          1000       
   Soil      29.6            720          1000       
   Sediment  0.376           3.24e+003    0          
     Persistence Time: 106 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form