ChemSpider 2D Image | 4-sec-Butylphenol | C10H14O

4-sec-Butylphenol

  • Molecular FormulaC10H14O
  • Average mass150.218 Da
  • Monoisotopic mass150.104462 Da
  • ChemSpider ID7173

More details:






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

4-(butan-2-yl)phenol
4-sec-Butylphenol [ACD/IUPAC Name]
4-sec-Butylphenol [German] [ACD/IUPAC Name]
4-sec-Butylphénol [French] [ACD/IUPAC Name]
Phenol, 4- (1-methylpropyl)-
Phenol, 4-(1-methylpropyl)- [ACD/Index Name]
p-sec-Butylphenol
10.1021/jm050403f
1-Hydroxy-4-sec-butylbenzene
202-781-5 [EINECS]
More...

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

135283_ALDRICH [DBID]
AI3-18887 [DBID]
BRN 1364714 [DBID]
C14139 [DBID]
MFCD00002375 [DBID]
NSC 2210 [DBID]
NSC2210 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1248 (estimated with error: 70) NIST Spectra mainlib_228825, replib_135438, replib_21451, replib_4644, replib_156207
      1265 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 7 K/min; Start T: 50 C; End T: 320 C; CAS no: 99718; Active phase: SE-30; Data type: Kovats RI; Authors: Medvedovskaya, I.I.; Tikhomirova, S.V.; Krasavina, T.D.; Gubkina, L.N., Comparison of results of chromatographic identification of complex mixtures of organic compounds, Proc. Omsk. Univ., 4, 1997, 34-36.) NIST Spectra nist ri
      1293 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Start T: 150 C; CAS no: 99718; Active phase: PS-255; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Engewald, W.; Billing, U.; Topalova, I.; Petsev, N., Structure-retention correlations of alkylphenols in gas-liquid and gas-solid chromatography, J. Chromatogr., 446, 1988, 71-77.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1285 (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: 99718; 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
    • Retention Index (Linear):

      1313.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 60C(2min) =>30C/min =>100C=>1C/min =>; CAS no: 99718; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mjos, S.A.; Meier, S.; Boitsov, S., Alkylphenol retention indices, J. Chromatogr. A, 1123, 2006, 98-105.) NIST Spectra nist ri
      1315.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 60C(2min) =>30C/min =>100C=>2C/min =>; CAS no: 99718; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mjos, S.A.; Meier, S.; Boitsov, S., Alkylphenol retention indices, J. Chromatogr. A, 1123, 2006, 98-105.) NIST Spectra nist ri
      1317.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 60C(2min) =>30C/min =>100C=>4C/min =>; CAS no: 99718; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mjos, S.A.; Meier, S.; Boitsov, S., Alkylphenol retention indices, J. Chromatogr. A, 1123, 2006, 98-105.) NIST Spectra nist ri
      1279 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 310 C; End time: 20 min; Start time: 1 min; CAS no: 99718; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lalel, H.J.D.; Singh, Z.; Chye Tan, S., Glycosidically-bound aroma volatile compounds in the skin and pulp of 'Kensington Pride' mango fruit at different stages of maturity, Postharvest Biol. Technol., 29, 2003, 205-218.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 241.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.7±3.0 kJ/mol
Flash Point: 107.4±8.2 °C
Index of Refraction: 1.520
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 190.28
ACD/KOC (pH 5.5): 1490.01
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 189.91
ACD/KOC (pH 7.4): 1487.16
Polar Surface Area: 20 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 154.4±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) =  3.46
    Log Kow (Exper. database match) =  3.08
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00838  (Modified Grain method)
    MP  (exp database):  61.5 deg C
    BP  (exp database):  241 deg C
    VP  (exp database):  3.72E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0854 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  674.2
       log Kow used: 3.08 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  960 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  895.99 mg/L
    Wat Sol (Exper. database match) =  960.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-006  atm-m3/mole
   Group Method:   2.13E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.457E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (exp database)
  Log Kaw used:  -4.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8465
   Biowin2 (Non-Linear Model)     :   0.9138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8487  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4028
   Biowin6 (MITI Non-Linear Model):   0.4722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3206
 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):  11.4 Pa (0.0854 mm Hg)
  Log Koa (Koawin est  ): 7.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E-007 
       Octanol/air (Koa) model:  4.98E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.52E-006 
       Mackay model           :  2.11E-005 
       Octanol/air (Koa) model:  0.000398 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.1147 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.910 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.53E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2557
      Log Koc:  3.408 

 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 = 1.672 (BCF = 46.95)
       log Kow used: 3.08 (expkow database)

 Volatilization from Water:
    Henry LC:  2.13E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      338.1  hours   (14.09 days)
    Half-Life from Model Lake :       3792  hours   (158 days)

 Removal In Wastewater Treatment:
    Total removal:               6.54  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.559           5.82         1000       
   Water     25.1            360          1000       
   Soil      73.8            720          1000       
   Sediment  0.488           3.24e+003    0          
     Persistence Time: 461 hr




                    

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