ChemSpider 2D Image | 1-Bromo-4-methoxybutane | C5H11BrO

1-Bromo-4-methoxybutane

  • Molecular FormulaC5H11BrO
  • Average mass167.044 Da
  • Monoisotopic mass165.999313 Da
  • ChemSpider ID454602

More details:

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

1-Brom-4-methoxybutan [German] [ACD/IUPAC Name]
1-Bromo-4-methoxybutane [ACD/IUPAC Name]
1-Bromo-4-méthoxybutane [French] [ACD/IUPAC Name]
4457-67-4 [RN]
4-Bromobutyl methyl ether
Butane, 1-bromo-4-methoxy- [ACD/Index Name]
Ether, 4-bromobutyl methyl
[4457-67-4] [RN]
1-bromo-4methoxybutane
1-Bromo-4-Methoxybutane (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      890 (estimated with error: 89) NIST Spectra mainlib_162890

    • Retention Index (Normal Alkane):

      927.2 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 4457674; Active phase: Squalane; Data type: Normal alkane RI; Authors: Keiko, V.V.; Prokop'ev, B.V.; Kuz'menko, L.P.; Kalinina, N.A.; Modonov, V.B., The use of an additive scheme of calculation of the indices of retention in gas-liquid chromatography communication. 3. Some regularities in the manifestation of the inductive effect, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 12, 1972, 2629-2633, In original 2697-2702.) NIST Spectra nist ri
      939.9 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 4457674; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Keiko, V.V.; Prokop'ev, B.V.; Kuz'menko, L.P.; Kalinina, N.A.; Modonov, V.B., The use of an additive scheme of calculation of the indices of retention in gas-liquid chromatography communication. 3. Some regularities in the manifestation of the inductive effect, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 12, 1972, 2629-2633, In original 2697-2702.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 158.9±23.0 °C at 760 mmHg
Vapour Pressure: 3.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.9±3.0 kJ/mol
Flash Point: 59.6±29.2 °C
Index of Refraction: 1.444
Molar Refractivity: 34.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.56
ACD/KOC (pH 5.5): 236.75
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.56
ACD/KOC (pH 7.4): 236.75
Polar Surface Area: 9 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 130.6±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  148.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1563
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5110.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-004  atm-m3/mole
   Group Method:   2.56E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.566E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -2.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2745
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8503  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5115
   Biowin6 (MITI Non-Linear Model):   0.2275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9623
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  660 Pa (4.95 mm Hg)
  Log Koa (Koawin est  ): 3.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E-009 
       Octanol/air (Koa) model:  1.96E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.64E-007 
       Mackay model           :  3.64E-007 
       Octanol/air (Koa) model:  1.57E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7084 E-12 cm3/molecule-sec
      Half-Life =     0.842 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.100 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.64E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.95
      Log Koc:  1.175 

 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 = 0.751 (BCF = 5.63)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      30.88  hours   (1.287 days)
    Half-Life from Model Lake :      445.2  hours   (18.55 days)

 Removal In Wastewater Treatment:
    Total removal:               3.51  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:                1.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.33            20.2         1000       
   Water     32.8            360          1000       
   Soil      64.8            720          1000       
   Sediment  0.102           3.24e+003    0          
     Persistence Time: 383 hr

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