ChemSpider 2D Image | 3,5-Dibromobenzyl alcohol | C7H6Br2O

3,5-Dibromobenzyl alcohol

  • Molecular FormulaC7H6Br2O
  • Average mass265.930 Da
  • Monoisotopic mass263.878540 Da
  • ChemSpider ID5373009

More details:

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

(3,5-Dibromophenyl)methanol [ACD/IUPAC Name]
(3,5-Dibromophényl)méthanol [French] [ACD/IUPAC Name]
(3,5-Dibromphenyl)methanol [German] [ACD/IUPAC Name]
145691-59-4 [RN]
3,5-Dibromobenzenemethanol
3,5-Dibromobenzyl alcohol
Benzenemethanol, 3,5-dibromo- [ACD/Index Name]
Q1R CE EE [WLN]
"(3,5-DIBROMOPHENYL)METHANOL"
"(3,5-DIBROMOPHENYL)METHANOL"|"(3,5-DIBROMOPHENYL)METHANOL"
More...

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

CCRIS 4693 [DBID]
MFCD01632143 [DBID]
ZINC02382619 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar B21574
      36/37/38 Alfa Aesar B21574
      H315-H319-H335 Alfa Aesar B21574
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B21574
      Warning Alfa Aesar B21574
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B21574

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

Density: 2.0±0.1 g/cm3
Boiling Point: 327.9±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 152.1±23.7 °C
Index of Refraction: 1.627
Molar Refractivity: 48.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.75
ACD/KOC (pH 5.5): 626.79
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.75
ACD/KOC (pH 7.4): 626.79
Polar Surface Area: 20 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 135.6±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000164 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):  227.1
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2289.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-008  atm-m3/mole
   Group Method:   8.10E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.149E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -5.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5590
   Biowin2 (Non-Linear Model)     :   0.0472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4995  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3846
   Biowin6 (MITI Non-Linear Model):   0.2876
 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):  0.0219 Pa (0.000164 mm Hg)
  Log Koa (Koawin est  ): 8.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000137 
       Octanol/air (Koa) model:  0.000126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00493 
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.00999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3290 E-12 cm3/molecule-sec
      Half-Life =     2.007 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.086 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00789 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.08
      Log Koc:  1.614 

 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 = 0.849 (BCF = 7.059)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.179E+005  hours   (4911 days)
    Half-Life from Model Lake : 1.286E+006  hours   (5.358E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       0.06            48.2         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.231           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

Click to predict properties on the Chemicalize site


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