ChemSpider 2D Image | 4-bromo-2-methoxybenzyl alcohol | C8H9BrO2

4-bromo-2-methoxybenzyl alcohol

  • Molecular FormulaC8H9BrO2
  • Average mass217.060 Da
  • Monoisotopic mass215.978592 Da
  • ChemSpider ID10630860

More details:

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

(4-Brom-2-methoxyphenyl)methanol [German] [ACD/IUPAC Name]
(4-Bromo-2-methoxyphenyl)methanol [ACD/IUPAC Name]
(4-Bromo-2-méthoxyphényl)méthanol [French] [ACD/IUPAC Name]
17102-63-5 [RN]
4-bromo-2-methoxybenzyl alcohol
Benzenemethanol, 4-bromo-2-methoxy- [ACD/Index Name]
MFCD07369762 [MDL number]
[17102-63-5] [RN]
4-BROMO-2-METHOXYBENZYL ALCOHOL 97
4-Bromo-2-Methoxybenzyl Alcohol (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

653187_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 290.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 129.5±23.2 °C
Index of Refraction: 1.570
Molar Refractivity: 47.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.25
ACD/KOC (pH 5.5): 267.25
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.25
ACD/KOC (pH 7.4): 267.25
Polar Surface Area: 29 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 143.4±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000111  (Modified Grain method)
    Subcooled liquid VP: 0.000294 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):  2064
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5181.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-009  atm-m3/mole
   Group Method:   1.58E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.536E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -6.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8245
   Biowin2 (Non-Linear Model)     :   0.8340
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6853  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5589
   Biowin6 (MITI Non-Linear Model):   0.5850
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7737
 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):  0.0392 Pa (0.000294 mm Hg)
  Log Koa (Koawin est  ): 8.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.65E-005 
       Octanol/air (Koa) model:  0.000132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00276 
       Mackay model           :  0.00609 
       Octanol/air (Koa) model:  0.0104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.7309 E-12 cm3/molecule-sec
      Half-Life =     0.516 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.191 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00442 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.43
      Log Koc:  1.266 

 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 = 0.226 (BCF = 1.682)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  5.46E+004  hours   (2275 days)
    Half-Life from Model Lake : 5.957E+005  hours   (2.482E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.121           12.4         1000       
   Water     23.6            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.0969          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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