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ChemSpider 2D Image | 2-(Iodomethyl)-1-butene | C5H9I

2-(Iodomethyl)-1-butene

  • Molecular FormulaC5H9I
  • Average mass196.029 Da
  • Monoisotopic mass195.974884 Da
  • ChemSpider ID9107598

More details:

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

1-Butene, 2-(iodomethyl)- [ACD/Index Name]
2-(Iodmethyl)-1-buten [German] [ACD/IUPAC Name]
2-(Iodomethyl)-1-butene [ACD/IUPAC Name]
2-(Iodométhyl)-1-butène [French] [ACD/IUPAC Name]
66702-94-1 [RN]
MFCD20627339

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

Density: 1.6±0.1 g/cm3
Boiling Point: 145.3±9.0 °C at 760 mmHg
Vapour Pressure: 6.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.7±3.0 kJ/mol
Flash Point: 46.1±13.1 °C
Index of Refraction: 1.517
Molar Refractivity: 37.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 95.86
ACD/KOC (pH 5.5): 912.14
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 95.86
ACD/KOC (pH 7.4): 912.14
Polar Surface Area: 0 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 124.8±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  150.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  49.37
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  168.04 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 :   1.50E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.612E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -0.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.692
      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)    :   0.2406
   Biowin6 (MITI Non-Linear Model):   0.0999
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6614
 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):  612 Pa (4.59 mm Hg)
  Log Koa (Koawin est  ): 3.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.9E-009 
       Octanol/air (Koa) model:  1.21E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.77E-007 
       Mackay model           :  3.92E-007 
       Octanol/air (Koa) model:  9.66E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6603 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.157 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.023750 E-17 cm3/molecule-sec
      Half-Life =     1.119 Days (at 7E11 mol/cm3)
      Half-Life =     26.866 Hrs
   Fraction sorbed to airborne particulates (phi): 2.85E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130.8
      Log Koc:  2.117 

 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 = 1.976 (BCF = 94.59)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  0.015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.483  hours
    Half-Life from Model Lake :      133.6  hours   (5.566 days)

 Removal In Wastewater Treatment:
    Total removal:              86.22  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     7.51  percent
    Total to Air:               78.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.7             5.11         1000       
   Water     34.3            360          1000       
   Soil      61.5            720          1000       
   Sediment  1.46            3.24e+003    0          
     Persistence Time: 181 hr

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