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ChemSpider 2D Image | 5-Iodo-1-pentene | C5H9I

5-Iodo-1-pentene

  • Molecular FormulaC5H9I
  • Average mass196.029 Da
  • Monoisotopic mass195.974884 Da
  • ChemSpider ID9162369

More details:

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

1-Pentene, 5-iodo- [ACD/Index Name]
5-Iod-1-penten [German] [ACD/IUPAC Name]
5-Iodo-1-pentene [ACD/IUPAC Name]
5-Iodo-1-pentène [French] [ACD/IUPAC Name]
7766-48-5 [RN]
5-Iodo-1-pentene - Stabilized over Cu
5-IODOPENT-1-ENE
MFCD19688471

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 142.4±19.0 °C at 760 mmHg
    Vapour Pressure: 7.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 36.4±3.0 kJ/mol
    Flash Point: 43.8±15.8 °C
    Index of Refraction: 1.519
    Molar Refractivity: 37.9±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 121.85
    ACD/KOC (pH 5.5): 1083.01
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 121.85
    ACD/KOC (pH 7.4): 1083.01
    Polar Surface Area: 0 Å2
    Polarizability: 15.0±0.5 10-24cm3
    Surface Tension: 30.6±3.0 dyne/cm
    Molar Volume: 125.0±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  156.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -46.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  55.14
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  102.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-002  atm-m3/mole
   Group Method:   6.58E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.796E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -0.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.705
      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)    :   0.2958
   Biowin6 (MITI Non-Linear Model):   0.1469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6935
 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):  468 Pa (3.51 mm Hg)
  Log Koa (Koawin est  ): 3.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.41E-009 
       Octanol/air (Koa) model:  1.24E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.32E-007 
       Mackay model           :  5.13E-007 
       Octanol/air (Koa) model:  9.96E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5862 E-12 cm3/molecule-sec
      Half-Life =     0.374 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.490 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 3.72E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149
      Log Koc:  2.173 

 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 = 1.933 (BCF = 85.62)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  0.00658 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.553  hours
    Half-Life from Model Lake :      134.3  hours   (5.598 days)

 Removal In Wastewater Treatment:
    Total removal:              73.82  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     7.41  percent
    Total to Air:               66.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.35            6.45         1000       
   Water     26.4            360          1000       
   Soil      70.3            720          1000       
   Sediment  0.996           3.24e+003    0          
     Persistence Time: 238 hr

    Click to predict properties on the Chemicalize site


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