ChemSpider 2D Image | 1-Bromo-4-chloro-2-methoxybenzene | C7H6BrClO

1-Bromo-4-chloro-2-methoxybenzene

  • Molecular FormulaC7H6BrClO
  • Average mass221.479 Da
  • Monoisotopic mass219.929047 Da
  • ChemSpider ID16478602

More details:

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

174913-09-8 [RN]
1-Brom-4-chlor-2-methoxybenzol [German] [ACD/IUPAC Name]
1-Bromo-4-chloro-2-methoxybenzene [ACD/IUPAC Name]
1-Bromo-4-chloro-2-méthoxybenzène [French] [ACD/IUPAC Name]
2-Bromo-5-chlorophenyl methyl ether
Benzene, 1-bromo-4-chloro-2-methoxy- [ACD/Index Name]
GR DE CO1 [WLN]
[174913-09-8] [RN]
1-bromo-4-chloro-2-methoxy-benzene
2-Bromo-5-Chloroanisole (en)
More...

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

CCRIS 4693 [DBID]
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B25512

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

Density: 1.6±0.1 g/cm3
Boiling Point: 236.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.4±3.0 kJ/mol
Flash Point: 96.9±21.8 °C
Index of Refraction: 1.556
Molar Refractivity: 45.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 305.11
ACD/KOC (pH 5.5): 2089.18
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 305.11
ACD/KOC (pH 7.4): 2089.18
Polar Surface Area: 9 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 141.6±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0407  (Modified Grain method)
    Subcooled liquid VP: 0.0571 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):  28.01
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.639 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.41E-005  atm-m3/mole
   Group Method:   1.54E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.235E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -2.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4813
   Biowin2 (Non-Linear Model)     :   0.1706
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3090  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4465
   Biowin6 (MITI Non-Linear Model):   0.2926
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2460
 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):  7.61 Pa (0.0571 mm Hg)
  Log Koa (Koawin est  ): 6.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.94E-007 
       Octanol/air (Koa) model:  2.6E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.42E-005 
       Mackay model           :  3.15E-005 
       Octanol/air (Koa) model:  2.08E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1653 E-12 cm3/molecule-sec
      Half-Life =     2.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.849 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.29E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  315.4
      Log Koc:  2.499 

 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 = 2.078 (BCF = 119.8)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  0.00154 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.084  hours
    Half-Life from Model Lake :      147.5  hours   (6.147 days)

 Removal In Wastewater Treatment:
    Total removal:              46.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    12.97  percent
    Total to Air:               33.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.51            49.7         1000       
   Water     11.8            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  1.11            8.1e+003     0          
     Persistence Time: 729 hr

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