ChemSpider 2D Image | 1-(Iodoethynyl)cyclopropanol | C5H5IO

1-(Iodoethynyl)cyclopropanol

  • Molecular FormulaC5H5IO
  • Average mass207.997 Da
  • Monoisotopic mass207.938507 Da
  • ChemSpider ID9910623

More details:

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

1-(Iodethinyl)cyclopropanol [German] [ACD/IUPAC Name]
1-(Iodoethynyl)cyclopropanol [ACD/IUPAC Name]
1-(Iodoéthynyl)cyclopropanol [French] [ACD/IUPAC Name]
Cyclopropanol, 1-(2-iodoethynyl)- [ACD/Index Name]

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

Density: 2.2±0.1 g/cm3
Boiling Point: 230.9±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.4±6.0 kJ/mol
Flash Point: 93.4±21.5 °C
Index of Refraction: 1.686
Molar Refractivity: 35.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.56
ACD/KOC (pH 5.5): 236.72
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.56
ACD/KOC (pH 7.4): 236.72
Polar Surface Area: 20 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 65.9±5.0 dyne/cm
Molar Volume: 93.7±5.0 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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00878  (Modified Grain method)
    Subcooled liquid VP: 0.0144 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):  1.338e+004
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19333 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.19E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.796E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -5.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4646
   Biowin2 (Non-Linear Model)     :   0.1587
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5274  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3942  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2004
   Biowin6 (MITI Non-Linear Model):   0.0687
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2618
 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):  1.92 Pa (0.0144 mm Hg)
  Log Koa (Koawin est  ): 6.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E-006 
       Octanol/air (Koa) model:  9.23E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.64E-005 
       Mackay model           :  0.000125 
       Octanol/air (Koa) model:  7.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3346 E-12 cm3/molecule-sec
      Half-Life =     1.458 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.499 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000420 E-17 cm3/molecule-sec
      Half-Life =  2728.568 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 9.07E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.947
      Log Koc:  0.842 

 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 = 0.187 (BCF = 1.537)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  9.19E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9190  hours   (382.9 days)
    Half-Life from Model Lake : 1.004E+005  hours   (4182 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.751           35           1000       
   Water     42.1            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.0921          8.1e+003     0          
     Persistence Time: 841 hr

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