ChemSpider 2D Image | 2-(2-Iodophenyl)-2-propanol | C9H11IO

2-(2-Iodophenyl)-2-propanol

  • Molecular FormulaC9H11IO
  • Average mass262.087 Da
  • Monoisotopic mass261.985443 Da
  • ChemSpider ID9674710

More details:

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

2-(2-Iodophenyl)-2-propanol [ACD/IUPAC Name]
2-(2-Iodophényl)-2-propanol [French] [ACD/IUPAC Name]
2-(2-Iodphenyl)-2-propanol [German] [ACD/IUPAC Name]
69352-05-2 [RN]
Benzenemethanol, 2-iodo-α,α-dimethyl- [ACD/Index Name]
(2-(2-iodophenyl)propan-2-ol
(o-Iodophenyl)dimethylcarbinol
[69352-05-2] [RN]
2-(2-Iodophenyl)propan-2-ol
2-(2-IODOPHENYL)PROPAN-2-OL|2-(2-IODOPHENYL)PROPAN-2-OL
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 295.8±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.5±3.0 kJ/mol
    Flash Point: 132.7±22.6 °C
    Index of Refraction: 1.600
    Molar Refractivity: 54.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 74.30
    ACD/KOC (pH 5.5): 760.09
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 74.30
    ACD/KOC (pH 7.4): 760.09
    Polar Surface Area: 20 Å2
    Polarizability: 21.6±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 159.2±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000159  (Modified Grain method)
    Subcooled liquid VP: 0.000379 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):  143.6
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  398.22 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.88E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.818E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -5.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3198
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3629  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1891  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3503
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0390
 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):  0.0505 Pa (0.000379 mm Hg)
  Log Koa (Koawin est  ): 8.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.94E-005 
       Octanol/air (Koa) model:  8.71E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00214 
       Mackay model           :  0.00473 
       Octanol/air (Koa) model:  0.00692 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7159 E-12 cm3/molecule-sec
      Half-Life =     3.938 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    47.260 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00343 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.05
      Log Koc:  1.771 

 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 = 1.698 (BCF = 49.85)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.068E+004  hours   (444.8 days)
    Half-Life from Model Lake : 1.166E+005  hours   (4858 days)

 Removal In Wastewater Treatment:
    Total removal:               6.75  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.474           94.5         1000       
   Water     14.2            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.415           8.1e+003     0          
     Persistence Time: 1.51e+003 hr

    Click to predict properties on the Chemicalize site


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