ChemSpider 2D Image | (5-Bromo-2-iodophenyl)methanol | C7H6BrIO

(5-Bromo-2-iodophenyl)methanol

  • Molecular FormulaC7H6BrIO
  • Average mass312.930 Da
  • Monoisotopic mass311.864655 Da
  • ChemSpider ID10729000

More details:

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

(5-Brom-2-iodphenyl)methanol [German] [ACD/IUPAC Name]
(5-Bromo-2-iodophenyl)methanol [ACD/IUPAC Name]
(5-Bromo-2-iodophényl)méthanol [French] [ACD/IUPAC Name]
199786-58-8 [RN]
Benzenemethanol, 5-bromo-2-iodo- [ACD/Index Name]
(5-Bromo-2-iodo-phenyl)-methanol
[199786-58-8] [RN]
1837-55-4 [RN]
5-bromo-2-iodobenzenemethanol
5-bromo-2-iodobenzenemethanol（ws203240）
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 2.2±0.1 g/cm3
    Boiling Point: 346.3±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.3±3.0 kJ/mol
    Flash Point: 163.2±23.7 °C
    Index of Refraction: 1.677
    Molar Refractivity: 53.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 2.67
    ACD/BCF (pH 5.5): 63.56
    ACD/KOC (pH 5.5): 679.69
    ACD/LogD (pH 7.4): 2.67
    ACD/BCF (pH 7.4): 63.56
    ACD/KOC (pH 7.4): 679.69
    Polar Surface Area: 20 Å2
    Polarizability: 21.1±0.5 10-24cm3
    Surface Tension: 55.9±3.0 dyne/cm
    Molar Volume: 141.5±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.14E-006  (Modified Grain method)
    Subcooled liquid VP: 3.9E-005 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):  70.46
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  388.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-008  atm-m3/mole
   Group Method:   6.14E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.341E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -6.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1117
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4867  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2451  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3060
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6752
 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):  0.0052 Pa (3.9E-005 mm Hg)
  Log Koa (Koawin est  ): 9.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000577 
       Octanol/air (Koa) model:  0.000403 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0204 
       Mackay model           :  0.0441 
       Octanol/air (Koa) model:  0.0312 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4165 E-12 cm3/molecule-sec
      Half-Life =     2.422 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0323 (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 = 1.062 (BCF = 11.54)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.687E+005  hours   (7028 days)
    Half-Life from Model Lake :  1.84E+006  hours   (7.668E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.0456          58.1         1000       
   Water     12.6            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.385           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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