ChemSpider 2D Image | (2E)-5-Iodo-2-pentene | C5H9I

(2E)-5-Iodo-2-pentene

  • Molecular FormulaC5H9I
  • Average mass196.029 Da
  • Monoisotopic mass195.974884 Da
  • ChemSpider ID9205889
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-5-Iod-2-penten [German] [ACD/IUPAC Name]
(2E)-5-Iodo-2-pentene [ACD/IUPAC Name]
(2E)-5-Iodo-2-pentène [French] [ACD/IUPAC Name]
2-Pentene, 5-iodo-, (2E)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 147.4±19.0 °C at 760 mmHg
Vapour Pressure: 5.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.8±3.0 kJ/mol
Flash Point: 47.7±15.8 °C
Index of Refraction: 1.531
Molar Refractivity: 38.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 106.79
ACD/KOC (pH 5.5): 985.45
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.79
ACD/KOC (pH 7.4): 985.45
Polar Surface Area: 0 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 123.5±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  164.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  64.36
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  218.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-002  atm-m3/mole
   Group Method:   4.55E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.058E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -0.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7627
   Biowin2 (Non-Linear Model)     :   0.8878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0643  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8340  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2406
   Biowin6 (MITI Non-Linear Model):   0.0999
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3437
 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):  323 Pa (2.42 mm Hg)
  Log Koa (Koawin est  ): 3.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E-009 
       Octanol/air (Koa) model:  8.75E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.36E-007 
       Mackay model           :  7.44E-007 
       Octanol/air (Koa) model:  7E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.5745 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  65.1745 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.229 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.969 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.4E-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 = 1.872 (BCF = 74.48)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.00455 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.609  hours
    Half-Life from Model Lake :        135  hours   (5.623 days)

 Removal In Wastewater Treatment:
    Total removal:              66.36  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     6.74  percent
    Total to Air:               59.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.52            1.43         1000       
   Water     25.4            360          1000       
   Soil      73.3            720          1000       
   Sediment  0.817           3.24e+003    0          
     Persistence Time: 249 hr




                    

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