ChemSpider 2D Image | 2-Iodo-3-methyl-2-butene | C5H9I

2-Iodo-3-methyl-2-butene

  • Molecular FormulaC5H9I
  • Average mass196.029 Da
  • Monoisotopic mass195.974884 Da
  • ChemSpider ID9369984

More details:






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

2-Butene, 2-iodo-3-methyl- [ACD/Index Name]
2-Iod-3-methyl-2-buten [German] [ACD/IUPAC Name]
2-Iodo-3-methyl-2-butene [ACD/IUPAC Name]
2-Iodo-3-méthyl-2-butène [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 143.5±9.0 °C at 760 mmHg
Vapour Pressure: 6.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.5±3.0 kJ/mol
Flash Point: 44.7±13.1 °C
Index of Refraction: 1.528
Molar Refractivity: 37.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 193.66
ACD/KOC (pH 5.5): 1508.95
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 193.66
ACD/KOC (pH 7.4): 1508.95
Polar Surface Area: 0 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 28.6±3.0 dyne/cm
Molar Volume: 123.1±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  153.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -63.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  51.6
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  590.46 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 :   2.99E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.249E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  0.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6542
   Biowin2 (Non-Linear Model)     :   0.5560
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7660  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5649  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1302
   Biowin6 (MITI Non-Linear Model):   0.0441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5974
 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):  549 Pa (4.12 mm Hg)
  Log Koa (Koawin est  ): 3.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46E-009 
       Octanol/air (Koa) model:  5.66E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.97E-007 
       Mackay model           :  4.37E-007 
       Octanol/air (Koa) model:  4.53E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.0080 E-12 cm3/molecule-sec
      Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.425 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.728312 E-17 cm3/molecule-sec
      Half-Life =     0.170 Days (at 7E11 mol/cm3)
      Half-Life =      4.088 Hrs
   Fraction sorbed to airborne particulates (phi): 3.17E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.8
      Log Koc:  2.029 

 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 = 1.959 (BCF = 90.9)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  0.0299 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.456  hours
    Half-Life from Model Lake :      133.3  hours   (5.554 days)

 Removal In Wastewater Treatment:
    Total removal:              92.44  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     6.70  percent
    Total to Air:               85.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.26            2.8          1000       
   Water     47.4            360          1000       
   Soil      48.4            720          1000       
   Sediment  1.9             3.24e+003    0          
     Persistence Time: 130 hr




                    

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