ChemSpider 2D Image | 2-Benzyl-4-bromophenol | C13H11BrO

2-Benzyl-4-bromophenol

  • Molecular FormulaC13H11BrO
  • Average mass263.130 Da
  • Monoisotopic mass261.999329 Da
  • ChemSpider ID11462731

More details:

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

2-Benzyl-4-bromophenol [ACD/IUPAC Name]
2-Benzyl-4-bromophénol [French] [ACD/IUPAC Name]
2-Benzyl-4-bromphenol [German] [ACD/IUPAC Name]
MFCD17677457 [MDL number]
Phenol, 4-bromo-2-(phenylmethyl)- [ACD/Index Name]
[19578-80-4] [RN]
19578-80-4 [RN]
2-Benzyl-4-bromo-phenol

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 359.9±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.9±3.0 kJ/mol
    Flash Point: 171.4±23.7 °C
    Index of Refraction: 1.628
    Molar Refractivity: 65.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 4.46
    ACD/BCF (pH 5.5): 1451.49
    ACD/KOC (pH 5.5): 6379.94
    ACD/LogD (pH 7.4): 4.46
    ACD/BCF (pH 7.4): 1444.16
    ACD/KOC (pH 7.4): 6347.71
    Polar Surface Area: 20 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 183.4±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.93E-006  (Modified Grain method)
    Subcooled liquid VP: 4.01E-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):  12.63
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-008  atm-m3/mole
   Group Method:   4.88E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.352E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -6.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8105
   Biowin2 (Non-Linear Model)     :   0.7066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4852  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1704
   Biowin6 (MITI Non-Linear Model):   0.0959
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2498
 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):  0.00535 Pa (4.01E-005 mm Hg)
  Log Koa (Koawin est  ): 10.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000561 
       Octanol/air (Koa) model:  0.00813 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0199 
       Mackay model           :  0.043 
       Octanol/air (Koa) model:  0.394 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5566 E-12 cm3/molecule-sec
      Half-Life =     0.609 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.311 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0314 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.024E+004
      Log Koc:  4.481 

 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 = 2.707 (BCF = 509.9)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.946E+005  hours   (8109 days)
    Half-Life from Model Lake : 2.123E+006  hours   (8.847E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.032           14.6         1000       
   Water     10.5            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  6.73            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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