ChemSpider 2D Image | (1-iodo-1-penten-5-yl)triphenylphosphonium | C23H23IP

(1-iodo-1-penten-5-yl)triphenylphosphonium

  • Molecular FormulaC23H23IP
  • Average mass457.306 Da
  • Monoisotopic mass457.057648 Da
  • ChemSpider ID4896766

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

(1-iodo-1-penten-5-yl)triphenylphosphonium
[(4E)-5-Iod-4-penten-1-yl](triphenyl)phosphonium [German] [ACD/IUPAC Name]
[(4E)-5-Iodo-4-penten-1-yl](triphenyl)phosphonium [ACD/IUPAC Name]
[(4E)-5-Iodo-4-pentén-1-yl](triphényl)phosphonium [French] [ACD/IUPAC Name]
Phosphonium, [(4E)-5-iodo-4-penten-1-yl]triphenyl- [ACD/Index Name]
90047-61-3 [RN]
E-(1-(123I)-Iodo-1-penten-5-yl)triphenylphosphonium iodide
Ipytpp

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 0 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.58E-010  (Modified Grain method)
    Subcooled liquid VP: 4.97E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.003196
       log Kow used: 6.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8388e-005 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 :   2.50E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.808E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.58  (KowWin est)
  Log Kaw used:  -6.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9136
   Biowin2 (Non-Linear Model)     :   0.8696
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2524  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2012  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3675
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0099
 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):  6.63E-006 Pa (4.97E-008 mm Hg)
  Log Koa (Koawin est  ): 13.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.453 
       Octanol/air (Koa) model:  9.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2242 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  26.2002 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.298 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.899 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.079625 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.159250 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    14.392 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     7.196 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.6E+007
      Log Koc:  7.204 

 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 = 4.364 (BCF = 2.31e+004)
       log Kow used: 6.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.014E+005  hours   (2.089E+004 days)
    Half-Life from Model Lake :  5.47E+006  hours   (2.279E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.54  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0675          10.3         1000       
   Water     2.3             900          1000       
   Soil      37              1.8e+003     1000       
   Sediment  60.6            8.1e+003     0          
     Persistence Time: 3.34e+003 hr

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