ChemSpider 2D Image | (3,5-Dibromo-4-ethoxyphenyl)methanol | C9H10Br2O2

(3,5-Dibromo-4-ethoxyphenyl)methanol

  • Molecular FormulaC9H10Br2O2
  • Average mass309.983 Da
  • Monoisotopic mass307.904755 Da
  • ChemSpider ID787684

More details:

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

(3,5-Dibrom-4-ethoxyphenyl)methanol [German] [ACD/IUPAC Name]
(3,5-Dibromo-4-ethoxyphenyl)methanol [ACD/IUPAC Name]
(3,5-Dibromo-4-éthoxyphényl)méthanol [French] [ACD/IUPAC Name]
Benzenemethanol, 3,5-dibromo-4-ethoxy- [ACD/Index Name]
3,5-dibromo-4-ethoxybenzyl alcohol
664319-02-2 [RN]
AC1LI9AL
AGN-PC-0JXT9K
AKOS009115877
MCULE-2608484613
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/41797095 [DBID]
ZINC00479295 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 367.8±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.8±3.0 kJ/mol
    Flash Point: 176.3±26.5 °C
    Index of Refraction: 1.589
    Molar Refractivity: 59.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.58
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 104.00
    ACD/KOC (pH 5.5): 966.91
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 104.00
    ACD/KOC (pH 7.4): 966.91
    Polar Surface Area: 29 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 45.8±3.0 dyne/cm
    Molar Volume: 176.1±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-006  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  41.07
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  364.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-009  atm-m3/mole
   Group Method:   8.88E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.708E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -6.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6699
   Biowin2 (Non-Linear Model)     :   0.2006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3440  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3001  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4904
   Biowin6 (MITI Non-Linear Model):   0.3711
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8951
 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):  0.00153 Pa (1.15E-005 mm Hg)
  Log Koa (Koawin est  ): 10.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00196 
       Octanol/air (Koa) model:  0.00596 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.066 
       Mackay model           :  0.135 
       Octanol/air (Koa) model:  0.323 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2432 E-12 cm3/molecule-sec
      Half-Life =     0.951 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.416 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.21
      Log Koc:  1.750 

 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 = 1.289 (BCF = 19.46)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.161E+005  hours   (4837 days)
    Half-Life from Model Lake : 1.267E+006  hours   (5.277E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.0639          22.8         1000       
   Water     12.3            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.752           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


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