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ChemSpider 2D Image | 2-(3-Iodophenyl)-2-propanol | C9H11IO

2-(3-Iodophenyl)-2-propanol

  • Molecular FormulaC9H11IO
  • Average mass262.087 Da
  • Monoisotopic mass261.985443 Da
  • ChemSpider ID191837

More details:

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

2-(3-Iodophenyl)-2-propanol [ACD/IUPAC Name]
2-(3-Iodophényl)-2-propanol [French] [ACD/IUPAC Name]
2-(3-Iodphenyl)-2-propanol [German] [ACD/IUPAC Name]
Benzenemethanol, 3-iodo-α,α-dimethyl- [ACD/Index Name]
102879-20-9 [RN]
2-(3-iodophenyl)propan-2-ol
MFCD27940999

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

NSC5102 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 292.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 130.5±20.4 °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 =   4.0059 E-12 cm3/molecule-sec
      Half-Life =     2.670 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.041 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    :  57.85
      Log Koc:  1.762 

 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       0.451           64.1         1000       
   Water     14.5            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.422           8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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