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Search term: 18800-29-8 (Found by approved synonym)
ChemSpider 2D Image | 1-Bromo-3-(2-bromoethoxy)benzene | C8H8Br2O

1-Bromo-3-(2-bromoethoxy)benzene

  • Molecular FormulaC8H8Br2O
  • Average mass279.957 Da
  • Monoisotopic mass277.894165 Da
  • ChemSpider ID1781011

More details:

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

18800-29-8 [RN]
1-Brom-3-(2-bromethoxy)benzol [German] [ACD/IUPAC Name]
1-Bromo-3-(2-bromoethoxy)benzene [ACD/IUPAC Name]
1-Bromo-3-(2-bromo-ethoxy)-benzene
1-Bromo-3-(2-bromoéthoxy)benzène [French] [ACD/IUPAC Name]
Benzene, 1-bromo-3-(2-bromoethoxy)- [ACD/Index Name]
Benzene,1-bromo-3-(2-bromoethoxy)-
1-BROMO-2-(3/'-BROMOPHENOXY)ETHANE
1-Bromo-2-(3'-bromophenoxy)ethane
1-BROMO-2-(3-BROMOPHENOXY)ETHANE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Enamine_005251 [DBID]
PubChem Substance ID 24859066 [DBID]
ZINC03267886 [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: 291.0±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.9±3.0 kJ/mol
    Flash Point: 116.4±20.3 °C
    Index of Refraction: 1.580
    Molar Refractivity: 53.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 3.71
    ACD/BCF (pH 5.5): 391.26
    ACD/KOC (pH 5.5): 2496.27
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 391.26
    ACD/KOC (pH 7.4): 2496.27
    Polar Surface Area: 9 Å2
    Polarizability: 21.0±0.5 10-24cm3
    Surface Tension: 42.3±3.0 dyne/cm
    Molar Volume: 159.3±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00219  (Modified Grain method)
    Subcooled liquid VP: 0.00563 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):  9.143
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.277 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-005  atm-m3/mole
   Group Method:   4.66E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.823E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -3.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5897
   Biowin2 (Non-Linear Model)     :   0.0078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4153  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4028  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4697
   Biowin6 (MITI Non-Linear Model):   0.1248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0434
 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):  0.751 Pa (0.00563 mm Hg)
  Log Koa (Koawin est  ): 6.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4E-006 
       Octanol/air (Koa) model:  1.95E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000144 
       Mackay model           :  0.00032 
       Octanol/air (Koa) model:  0.000156 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0730 E-12 cm3/molecule-sec
      Half-Life =     0.626 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000232 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  648.9
      Log Koc:  2.812 

 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 = 2.225 (BCF = 167.8)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      22.73  hours
    Half-Life from Model Lake :      388.3  hours   (16.18 days)

 Removal In Wastewater Treatment:
    Total removal:              23.53  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.36  percent
    Total to Air:                1.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.681           15           1000       
   Water     15              900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  2.22            8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


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