ChemSpider 2D Image | 1-Bromo-3-(dimethoxymethyl)benzene | C9H11BrO2

1-Bromo-3-(dimethoxymethyl)benzene

  • Molecular FormulaC9H11BrO2
  • Average mass231.086 Da
  • Monoisotopic mass229.994232 Da
  • ChemSpider ID95057

More details:

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

1-Brom-3-(dimethoxymethyl)benzol [German] [ACD/IUPAC Name]
1-Bromo-3-(dimethoxymethyl)benzene [ACD/IUPAC Name]
1-Bromo-3-(diméthoxyméthyl)benzène [French] [ACD/IUPAC Name]
266-563-1 [EINECS]
3-Bromobenzaldehyde dimethyl acetal
67073-72-7 [RN]
Benzene, 1-bromo-3-(dimethoxymethyl)- [ACD/Index Name]
3-BROMOBENZALDEHYDEDIMETHYLACETAL
6819-41-6 [RN]
MFCD00129743 [MDL number]

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

PubChem Substance ID 24859066 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 231.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.9±3.0 kJ/mol
    Flash Point: 85.0±18.7 °C
    Index of Refraction: 1.525
    Molar Refractivity: 51.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 80.42
    ACD/KOC (pH 5.5): 804.39
    ACD/LogD (pH 7.4): 2.81
    ACD/BCF (pH 7.4): 80.42
    ACD/KOC (pH 7.4): 804.39
    Polar Surface Area: 18 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 35.9±3.0 dyne/cm
    Molar Volume: 168.4±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.02  (Modified Grain method)
    Subcooled liquid VP: 0.0269 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):  307.7
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1803.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.976E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -4.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1675
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5352  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3413  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2183
   Biowin6 (MITI Non-Linear Model):   0.1115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1862
 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):  3.59 Pa (0.0269 mm Hg)
  Log Koa (Koawin est  ): 6.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E-007 
       Octanol/air (Koa) model:  7.87E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.02E-005 
       Mackay model           :  6.69E-005 
       Octanol/air (Koa) model:  6.3E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6717 E-12 cm3/molecule-sec
      Half-Life =     0.916 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.997 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.86E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.63
      Log Koc:  1.165 

 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 = 1.094 (BCF = 12.41)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      547.6  hours   (22.82 days)
    Half-Life from Model Lake :       6101  hours   (254.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.59  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.884           22           1000       
   Water     25.1            900          1000       
   Soil      73.9            1.8e+003     1000       
   Sediment  0.153           8.1e+003     0          
     Persistence Time: 913 hr

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