ChemSpider 2D Image | Butoxybenzene | C10H14O

Butoxybenzene

  • Molecular FormulaC10H14O
  • Average mass150.218 Da
  • Monoisotopic mass150.104462 Da
  • ChemSpider ID13673

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(butyloxy)benzene
1-Phenoxybutane
4-Propylmethoxybenzene
Benzene, butoxy- [ACD/Index Name]
Butoxybenzene [ACD/IUPAC Name]
Butoxybenzène [French] [ACD/IUPAC Name]
Butoxybenzol [German] [ACD/IUPAC Name]
BUTYL PHENYL ETHER
n-Butoxybenzene
n-butyl phenyl ether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

142344_ALDRICH [DBID]
AI3-00446 [DBID]
BRN 1635559 [DBID]
NSC 8467 [DBID]
NSC8467 [DBID]
ZINC01586758 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L04703
  • Gas Chromatography
    • Retention Index (Kovats):

      1168 (estimated with error: 68) NIST Spectra mainlib_229278, replib_4656, replib_118451
    • Retention Index (Normal Alkane):

      1179.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 1126790; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure -- property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri
      1164 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 1126790; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1170 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.24 mm; Column length: 50 m; Column type: Capillary; CAS no: 1126790; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Malamakhov, A.C., Evaluation of Molecular Weights of Organic Compounds based on Retention Parameters at Chromato-Spectral Analysys. Additional Criterion of Molecular Ions' Identification, Vestn. St. Petersb. Univ. Ser. 4: Fiz. Khim, , 1987, 101-106, In original 101-106.) NIST Spectra nist ri
    • Retention Index (Linear):

      1167.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 1126790; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 206.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.5±3.0 kJ/mol
Flash Point: 82.2±0.0 °C
Index of Refraction: 1.487
Molar Refractivity: 46.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 151.62
ACD/KOC (pH 5.5): 1266.44
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 151.62
ACD/KOC (pH 7.4): 1266.44
Polar Surface Area: 9 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 163.0±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.218  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -19.4 deg C
    BP  (exp database):  210 deg C
    VP  (exp database):  2.96E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  70.76
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.46E-004  atm-m3/mole
   Group Method:   1.17E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.090E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -1.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0445
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1294  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9821  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6502
   Biowin6 (MITI Non-Linear Model):   0.8054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4358
 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):  39.5 Pa (0.296 mm Hg)
  Log Koa (Koawin est  ): 5.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6E-008 
       Octanol/air (Koa) model:  2.86E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.75E-006 
       Mackay model           :  6.08E-006 
       Octanol/air (Koa) model:  2.29E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.8488 E-12 cm3/molecule-sec
      Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.792 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.41E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  739
      Log Koc:  2.869 

 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 = 2.031 (BCF = 107.5)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.0117 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.312  hours
    Half-Life from Model Lake :      117.1  hours   (4.878 days)

 Removal In Wastewater Treatment:
    Total removal:              83.29  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     8.82  percent
    Total to Air:               74.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.11            7.58         1000       
   Water     28.8            360          1000       
   Soil      66.6            720          1000       
   Sediment  1.42            3.24e+003    0          
     Persistence Time: 216 hr




                    

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