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Search term: MF = 'C_{8}H_{9}BrO_{3}'
ChemSpider 2D Image | MFCD06409235 | C8H9BrO3

MFCD06409235

  • Molecular FormulaC8H9BrO3
  • Average mass233.059 Da
  • Monoisotopic mass231.973495 Da
  • ChemSpider ID9462715

More details:

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

4-Brom-2,5-dimethoxyphenol [German] [ACD/IUPAC Name]
4-Bromo-2,5-dimethoxyphenol [ACD/IUPAC Name]
4-Bromo-2,5-dimethoxy-phenol
4-Bromo-2,5-diméthoxyphénol [French] [ACD/IUPAC Name]
MFCD06409235
Phenol, 4-bromo-2,5-dimethoxy- [ACD/Index Name]
"4-BROMO-2,5-DIMETHOXYPHENOL"
4-bromo-2,5-dimethoxyphemol
557757-32-1 [RN]

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

557757 [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: 307.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.9±3.0 kJ/mol
    Flash Point: 139.4±26.5 °C
    Index of Refraction: 1.560
    Molar Refractivity: 49.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 38.37
    ACD/KOC (pH 5.5): 473.56
    ACD/LogD (pH 7.4): 2.38
    ACD/BCF (pH 7.4): 37.52
    ACD/KOC (pH 7.4): 463.07
    Polar Surface Area: 39 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 41.6±3.0 dyne/cm
    Molar Volume: 152.1±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000262  (Modified Grain method)
    Subcooled liquid VP: 0.00102 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):  312.8
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4267.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.82E-010  atm-m3/mole
   Group Method:   1.81E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.569E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -7.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9059
   Biowin2 (Non-Linear Model)     :   0.9685
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4883  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5519  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6575
   Biowin6 (MITI Non-Linear Model):   0.6709
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9228
 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):  0.136 Pa (0.00102 mm Hg)
  Log Koa (Koawin est  ): 9.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-005 
       Octanol/air (Koa) model:  0.00157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000796 
       Mackay model           :  0.00176 
       Octanol/air (Koa) model:  0.111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.9247 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.381 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  229.2
      Log Koc:  2.360 

 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 = 1.078 (BCF = 11.96)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4940  hours   (205.8 days)
    Half-Life from Model Lake : 5.402E+004  hours   (2251 days)

 Removal In Wastewater Treatment:
    Total removal:               2.67  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.136           2.76         1000       
   Water     25.2            900          1000       
   Soil      74.5            1.8e+003     1000       
   Sediment  0.149           8.1e+003     0          
     Persistence Time: 919 hr

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