ChemSpider 2D Image | SM6750000 | C11H16O

SM6750000

  • Molecular FormulaC11H16O
  • Average mass164.244 Da
  • Monoisotopic mass164.120117 Da
  • ChemSpider ID25119

More details:






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

14938-35-3 [RN]
239-015-4 [EINECS]
4-(3-Pentyl)phenol
4-n-pentylphenol
4-Pentylbenzolol
4-Pentylphenol [ACD/IUPAC Name]
4-Pentylphenol [German] [ACD/IUPAC Name]
4-Pentylphénol [French] [ACD/IUPAC Name]
MFCD00020211 [MDL number]
Phenol, 4-pentyl- [ACD/Index Name]
More...

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

40069Q368Q [DBID]
77102_FLUKA [DBID]
BRN 1364424 [DBID]
C14466 [DBID]
CCRIS 4693 [DBID]
UNII:40069Q368Q [DBID]
UNII-40069Q368Q [DBID]
ZINC01673952 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-33444]
    • Safety:

      20/21/22 Novochemy [NC-33444]
      20/21/36/37/39 Novochemy [NC-33444]
      20-26-36/37/39-45 Alfa Aesar A11514
      34 Alfa Aesar A11514
      8 Alfa Aesar A11514
      Danger Alfa Aesar A11514
      Danger Biosynth W-108086
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A11514
      GHS05 Biosynth W-108086
      GHS07; GHS09 Novochemy [NC-33444]
      H314 Alfa Aesar A11514
      H314 Biosynth W-108086
      H332; H403 Novochemy [NC-33444]
      IRRITANT Matrix Scientific 057169
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A11514
      P280; P305+P351+P338; P310 Biosynth W-108086
      P332+P313; P305+P351+P338 Novochemy [NC-33444]
      R52/53 Novochemy [NC-33444]
      Warning Novochemy [NC-33444]
  • Gas Chromatography
    • Retention Index (Kovats):

      1412 (estimated with error: 70) NIST Spectra mainlib_232486, replib_193648
    • Retention Index (Linear):

      1460 (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: 14938353; 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
      1462.5 (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: 14938353; 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
      1465.9 (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: 14938353; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 250.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.8±3.0 kJ/mol
Flash Point: 135.0±8.8 °C
Index of Refraction: 1.518
Molar Refractivity: 51.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 659.70
ACD/KOC (pH 5.5): 3628.16
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 658.79
ACD/KOC (pH 7.4): 3623.18
Polar Surface Area: 20 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 170.2±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) =  4.02
    Log Kow (Exper. database match) =  4.06
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0111  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  23 deg C
    BP  (exp database):  250.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  84.83
       log Kow used: 4.06 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  169.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-006  atm-m3/mole
   Group Method:   3.08E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.828E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (exp database)
  Log Kaw used:  -4.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9483
   Biowin2 (Non-Linear Model)     :   0.9821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1161  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8510  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4136
   Biowin6 (MITI Non-Linear Model):   0.4841
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0940
 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):  1.44 Pa (0.0108 mm Hg)
  Log Koa (Koawin est  ): 8.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-006 
       Octanol/air (Koa) model:  3.59E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.52E-005 
       Mackay model           :  0.000167 
       Octanol/air (Koa) model:  0.00286 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.0342 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.788 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5262
      Log Koc:  3.721 

 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 = 2.426 (BCF = 266.8)
       log Kow used: 4.06 (expkow database)

 Volatilization from Water:
    Henry LC:  3.08E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      244.9  hours   (10.21 days)
    Half-Life from Model Lake :       2779  hours   (115.8 days)

 Removal In Wastewater Treatment:
    Total removal:              32.97  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.51  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.519           5.58         1000       
   Water     23.5            360          1000       
   Soil      72.6            720          1000       
   Sediment  3.4             3.24e+003    0          
     Persistence Time: 478 hr




                    

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