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Search term: MF = 'C_{8}H_{9}IO'
ChemSpider 2D Image | MFCD02683557 | C8H9IO

MFCD02683557

  • Molecular FormulaC8H9IO
  • Average mass248.061 Da
  • Monoisotopic mass247.969803 Da
  • ChemSpider ID4339446

More details:

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

(3-Iod-4-methylphenyl)methanol [German] [ACD/IUPAC Name]
(3-Iodo-4-methylphenyl)methanol [ACD/IUPAC Name]
(3-Iodo-4-méthylphényl)méthanol [French] [ACD/IUPAC Name]
165803-89-4 [RN]
3-IODO-4-METHYLBENZYL ALCOHOL
Benzenemethanol, 3-iodo-4-methyl- [ACD/Index Name]
MFCD02683557
(3-iodo-4-methyl-phenyl)-methanol
3-IODO-4-METHYLBENZYL ALCOHOL 97
3-Iodo-4-methylbenzylalcohol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

526576_ALDRICH [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 303.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 137.5±24.6 °C
Index of Refraction: 1.631
Molar Refractivity: 50.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.56
ACD/KOC (pH 5.5): 466.47
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.56
ACD/KOC (pH 7.4): 466.47
Polar Surface Area: 20 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 141.6±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.91E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000176 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):  325.1
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  541.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-008  atm-m3/mole
   Group Method:   1.58E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.938E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -5.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0842
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6912  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4237  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2383
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3034
 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):  0.0235 Pa (0.000176 mm Hg)
  Log Koa (Koawin est  ): 8.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000128 
       Octanol/air (Koa) model:  6.65E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0046 
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  0.00529 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4610 E-12 cm3/molecule-sec
      Half-Life =     1.434 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.203 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00736 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.94
      Log Koc:  1.623 

 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 = 0.798 (BCF = 6.285)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.836E+004  hours   (2432 days)
    Half-Life from Model Lake : 6.368E+005  hours   (2.653E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       0.11            34.4         1000       
   Water     14.5            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.21            8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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