ChemSpider 2D Image | 1-Bromo-(2-methoxyethoxy)ethane | C5H11BrO2

1-Bromo-(2-methoxyethoxy)ethane

  • Molecular FormulaC5H11BrO2
  • Average mass183.044 Da
  • Monoisotopic mass181.994232 Da
  • ChemSpider ID110127

More details:






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

1-(2-Bromoethoxy)-2-methoxyethane
1-Brom-2-(2-methoxyethoxy)ethan [German] [ACD/IUPAC Name]
1-Bromo-(2-methoxyethoxy)ethane
1-Bromo-2-(2-methoxyethoxy)ethane [ACD/IUPAC Name]
1-Bromo-2-(2-méthoxyéthoxy)éthane [French] [ACD/IUPAC Name]
259-000-6 [EINECS]
54149-17-6 [RN]
Ethane, 1-(2-bromoethoxy)-2-methoxy-
Ethane, 1-bromo-2-(2-methoxyethoxy)- [ACD/Index Name]
[54149-17-6]
More...

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

MFCD00000238 [DBID]
456195_ALDRICH [DBID]
639842_ALDRICH [DBID]
ZINC02242584 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 184.4±15.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.3±3.0 kJ/mol
Flash Point: 73.9±0.0 °C
Index of Refraction: 1.445
Molar Refractivity: 36.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.54
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 2.02
ACD/KOC (pH 5.5): 57.51
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 2.02
ACD/KOC (pH 7.4): 57.51
Polar Surface Area: 18 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 137.0±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  171.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -18.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.55e+004
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0539e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-006  atm-m3/mole
   Group Method:   2.74E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.046E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -4.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0805
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8063  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4653
   Biowin6 (MITI Non-Linear Model):   0.1429
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7051
 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):  239 Pa (1.79 mm Hg)
  Log Koa (Koawin est  ): 4.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-008 
       Octanol/air (Koa) model:  1.25E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.54E-007 
       Mackay model           :  1.01E-006 
       Octanol/air (Koa) model:  1E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5223 E-12 cm3/molecule-sec
      Half-Life =     0.854 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.250 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.3E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.5
      Log Koc:  0.176 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.891E+004  hours   (1205 days)
    Half-Life from Model Lake : 3.155E+005  hours   (1.315E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.497           20.5         1000       
   Water     38.8            360          1000       
   Soil      60.6            720          1000       
   Sediment  0.0739          3.24e+003    0          
     Persistence Time: 516 hr




                    

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