ChemSpider 2D Image | 4-Iodopropofol | C12H17IO

4-Iodopropofol

  • Molecular FormulaC12H17IO
  • Average mass304.167 Da
  • Monoisotopic mass304.032410 Da
  • ChemSpider ID8058580

More details:






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

2,6-diisopropyl-4-iodophenol
4-Iod-2,6-diisopropylphenol [German] [ACD/IUPAC Name]
4-Iodo-2,6-diisopropylphenol [ACD/IUPAC Name]
4-Iodo-2,6-diisopropylphénol [French] [ACD/IUPAC Name]
4-Iodopropofol
Phenol, 4-iodo-2,6-bis(1-methylethyl)- [ACD/Index Name]
169255-48-5 [RN]
2,6-Bis(isopropyl)-4-iodophenol
2,6-Bis(isopropyl)-4-iodophenol 97%
2,6-Bis(prop-2-yl)-4-iodophenol
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 309.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 140.8±27.9 °C
Index of Refraction: 1.575
Molar Refractivity: 69.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3633.38
ACD/KOC (pH 5.5): 12304.49
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3629.83
ACD/KOC (pH 7.4): 12292.46
Polar Surface Area: 20 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 210.1±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000157 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):  3.936
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4504 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-007  atm-m3/mole
   Group Method:   1.09E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.091E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -4.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0693
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3887  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1844  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5140
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2449
 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):  0.0209 Pa (0.000157 mm Hg)
  Log Koa (Koawin est  ): 9.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000143 
       Octanol/air (Koa) model:  0.00067 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00515 
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  0.0509 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6706 E-12 cm3/molecule-sec
      Half-Life =     1.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.272 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00824 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.103E+004
      Log Koc:  4.043 

 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 = 2.951 (BCF = 894)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      938.6  hours   (39.11 days)
    Half-Life from Model Lake : 1.039E+004  hours   (432.7 days)

 Removal In Wastewater Treatment:
    Total removal:              67.80  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.642           26.5         1000       
   Water     13.3            900          1000       
   Soil      68.8            1.8e+003     1000       
   Sediment  17.2            8.1e+003     0          
     Persistence Time: 1.33e+003 hr




                    

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