ChemSpider 2D Image | 4-Bromo-2-isopropylphenol | C9H11BrO

4-Bromo-2-isopropylphenol

  • Molecular FormulaC9H11BrO
  • Average mass215.087 Da
  • Monoisotopic mass213.999313 Da
  • ChemSpider ID11462712

More details:

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

26307-50-6 [RN]
4-Brom-2-isopropylphenol [German] [ACD/IUPAC Name]
4-Bromo-2-isopropylphenol [ACD/IUPAC Name]
4-Bromo-2-isopropylphénol [French] [ACD/IUPAC Name]
Phenol, 4-bromo-2-(1-methylethyl)- [ACD/Index Name]
[26307-50-6] [RN]
2-isopropyl-4-bromophenol
4-Bromo-2-(1-methylethyl)phenol
4-bromo-2-(methylethyl)phenol
4-bromo-2-(propan-2-yl)phenol
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 260.2±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 51.8±3.0 kJ/mol
    Flash Point: 111.1±21.8 °C
    Index of Refraction: 1.562
    Molar Refractivity: 50.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.83
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 304.11
    ACD/KOC (pH 5.5): 2084.29
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 303.20
    ACD/KOC (pH 7.4): 2078.00
    Polar Surface Area: 20 Å2
    Polarizability: 19.8±0.5 10-24cm3
    Surface Tension: 40.1±3.0 dyne/cm
    Molar Volume: 154.1±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00194  (Modified Grain method)
    Subcooled liquid VP: 0.00465 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):  70.36
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  749.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-007  atm-m3/mole
   Group Method:   6.29E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.803E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -4.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7053
   Biowin2 (Non-Linear Model)     :   0.4408
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5694  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3551  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3190
   Biowin6 (MITI Non-Linear Model):   0.2628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3900
 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):  0.62 Pa (0.00465 mm Hg)
  Log Koa (Koawin est  ): 8.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.84E-006 
       Octanol/air (Koa) model:  0.0001 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000175 
       Mackay model           :  0.000387 
       Octanol/air (Koa) model:  0.00795 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9093 E-12 cm3/molecule-sec
      Half-Life =     0.769 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.228 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000281 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2188
      Log Koc:  3.340 

 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 = 2.271 (BCF = 186.8)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1367  hours   (56.94 days)
    Half-Life from Model Lake : 1.503E+004  hours   (626.3 days)

 Removal In Wastewater Treatment:
    Total removal:              24.13  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.558           18.5         1000       
   Water     16.6            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  2.82            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

    Click to predict properties on the Chemicalize site


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