ChemSpider 2D Image | 4-Heptylphenol | C13H20O

4-Heptylphenol

  • Molecular FormulaC13H20O
  • Average mass192.297 Da
  • Monoisotopic mass192.151413 Da
  • ChemSpider ID15327

More details:






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

217-862-0 [EINECS]
276-743-1 [EINECS]
4-Heptylbenzolol
4-Heptylphenol [ACD/IUPAC Name]
4-Heptylphenol [German] [ACD/IUPAC Name]
4-Heptylphénol [French] [ACD/IUPAC Name]
4-N-HEPTYLPHENOL
72624-02-3 [RN]
MFCD00041751 [MDL number]
Phenol, 4-heptyl- [ACD/Index Name]
More...

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

I743Z35DVB [DBID]
C14698 [DBID]
CCRIS 4693 [DBID]
DXA [DBID]
UNII:I743Z35DVB [DBID]
UNII-I743Z35DVB [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-34457]
    • Safety:

      20/21/22 Novochemy [NC-34457]
      20/21/36/37/39 Novochemy [NC-34457]
      20-23-26-36/37/39-45 Alfa Aesar A15407
      34 Alfa Aesar A15407
      8 Alfa Aesar A15407
      Corrosive SynQuest 2701-1-22
      Danger Alfa Aesar A15407
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A15407
      GHS07; GHS09 Novochemy [NC-34457]
      H314 Alfa Aesar A15407
      H332; H403 Novochemy [NC-34457]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-34457]
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A15407
      R52/53 Novochemy [NC-34457]
      Warning Novochemy [NC-34457]
  • Gas Chromatography
    • Retention Index (Kovats):

      1611 (estimated with error: 70) NIST Spectra mainlib_301632
    • Retention Index (Linear):

      1665.5 (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=>1C/min =>; CAS no: 1987504; 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
      1669 (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: 1987504; 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
      1673.8 (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: 1987504; 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: 0.9±0.1 g/cm3
Boiling Point: 298.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 160.6±8.8 °C
Index of Refraction: 1.511
Molar Refractivity: 60.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3152.87
ACD/KOC (pH 5.5): 11116.44
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3147.44
ACD/KOC (pH 7.4): 11097.29
Polar Surface Area: 20 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 203.2±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000279  (Modified Grain method)
    Subcooled liquid VP: 0.000801 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.645
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.759 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-006  atm-m3/mole
   Group Method:   6.14E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.319E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -3.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9349
   Biowin2 (Non-Linear Model)     :   0.9736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0541  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8105  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4289
   Biowin6 (MITI Non-Linear Model):   0.4963
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1459
 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):  0.107 Pa (0.000801 mm Hg)
  Log Koa (Koawin est  ): 8.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E-005 
       Octanol/air (Koa) model:  0.000181 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00101 
       Mackay model           :  0.00224 
       Octanol/air (Koa) model:  0.0143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.8603 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.79E+004
      Log Koc:  4.253 

 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 = 3.155 (BCF = 1429)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      133.6  hours   (5.569 days)
    Half-Life from Model Lake :       1574  hours   (65.59 days)

 Removal In Wastewater Treatment:
    Total removal:              78.04  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.30  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.415           5.25         1000       
   Water     18              360          1000       
   Soil      60.7            720          1000       
   Sediment  21              3.24e+003    0          
     Persistence Time: 572 hr




                    

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