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ChemSpider 2D Image | 4-Bromobenzyl alcohol | C7H7BrO

4-Bromobenzyl alcohol

  • Molecular FormulaC7H7BrO
  • Average mass187.034 Da
  • Monoisotopic mass185.968018 Da
  • ChemSpider ID63307

More details:






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

(4-Bromophenyl)methanol [ACD/IUPAC Name]
(4-Bromophényl)méthanol [French] [ACD/IUPAC Name]
(4-Bromphenyl)methanol [German] [ACD/IUPAC Name]
212-851-7 [EINECS]
4-Bromobenzyl alcohol
873-75-6 [RN]
Benzenemethanol, 4-bromo- [ACD/Index Name]
Benzyl alcohol, p-bromo-
Para-Bromobenzyl Alcohol
p-bromo-benzyl alcohol
More...

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

MFCD00004650 [DBID]
16458_FLUKA [DBID]
187054_ALDRICH [DBID]
AIDS017546 [DBID]
AIDS-017546 [DBID]
CCRIS 4693 [DBID]
CCRIS 5119 [DBID]
ZINC00404753 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 267.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 115.7±20.4 °C
Index of Refraction: 1.592
Molar Refractivity: 40.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.79
ACD/KOC (pH 5.5): 262.17
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.79
ACD/KOC (pH 7.4): 262.17
Polar Surface Area: 20 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 119.4±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00157  (Modified Grain method)
    Subcooled liquid VP: 0.00239 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):  3450
       log Kow used: 1.97 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2200 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9488.7 mg/L
    Wat Sol (Exper. database match) =  2200.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.66E-008  atm-m3/mole
   Group Method:   1.94E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.120E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -5.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7069
   Biowin2 (Non-Linear Model)     :   0.4484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8098  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5538  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4608
   Biowin6 (MITI Non-Linear Model):   0.4971
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5798
 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):  0.319 Pa (0.00239 mm Hg)
  Log Koa (Koawin est  ): 7.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E-006 
       Octanol/air (Koa) model:  6.47E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00034 
       Mackay model           :  0.000753 
       Octanol/air (Koa) model:  0.000517 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9044 E-12 cm3/molecule-sec
      Half-Life =     2.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.171 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000546 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.37
      Log Koc:  1.404 

 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 = 0.163 (BCF = 1.457)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.128E+004  hours   (1720 days)
    Half-Life from Model Lake : 4.504E+005  hours   (1.877E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.334           52.3         1000       
   Water     24              360          1000       
   Soil      75.6            720          1000       
   Sediment  0.0819          3.24e+003    0          
     Persistence Time: 664 hr




                    

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