ChemSpider 2D Image | 3-Isopropylphenol | C9H12O

3-Isopropylphenol

  • Molecular FormulaC9H12O
  • Average mass136.191 Da
  • Monoisotopic mass136.088821 Da
  • ChemSpider ID11562

More details:






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

1-Hydroxy-3-isopropylbenzene
3-(Propan-2-yl)benzolol
3-(propan-2-yl)phenol
3-Isopropylphenol [ACD/IUPAC Name]
3-Isopropylphenol [German] [ACD/IUPAC Name]
3-Isopropylphénol [French] [ACD/IUPAC Name]
618-45-1 [RN]
m-Isopropyl-phenol
Phenol, 3- (1-methylethyl)-
Phenol, 3-(1-methylethyl)- [ACD/Index Name]
More...

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

479667_ALDRICH [DBID]
59724_FLUKA [DBID]
AI3-18885 [DBID]
AIDS017742 [DBID]
AIDS-017742 [DBID]
BRN 2040880 [DBID]
MFCD00002301 [DBID]
NSC 2209 [DBID]
NSC2209 [DBID]
ZINC01577204 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1149 (estimated with error: 70) NIST Spectra mainlib_235340, replib_72170, replib_3335, replib_122287, replib_249706
      1207 (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: 618451; 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):

      2709 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (1 min) ^ 2 0C/min -> 100 0C (2 min) ^ 1.7 0C/min -> 180 0C (1 min) ^ 25 0C/min -> 220 0C (10 min); CAS no: 618451; Active phase: BP-20; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rodrigues, F.; Caldera, M.; Camara, J.S., development of a dynamic headspace solid-phase microextraction procedure coupled to GC-qMSD for evaluation the chemical profile in alcoholic beverages, Anal. Chim. Acta, 609, 2008, 82-104.) NIST Spectra nist ri
    • Retention Index (Linear):

      1227.3 (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=>1C/min =>; CAS no: 618451; 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
      1227.9 (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=>2C/min =>; CAS no: 618451; 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
      1229.2 (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: 618451; 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: 228.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 48.3±3.0 kJ/mol
Flash Point: 102.8±8.2 °C
Index of Refraction: 1.526
Molar Refractivity: 42.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 103.75
ACD/KOC (pH 5.5): 965.29
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 103.51
ACD/KOC (pH 7.4): 963.03
Polar Surface Area: 20 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 137.9±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0368  (Modified Grain method)
    MP  (exp database):  26 deg C
    BP  (exp database):  228 deg C
    VP  (exp database):  6.95E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0711 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):  962.3
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2797.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-006  atm-m3/mole
   Group Method:   1.51E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.853E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -4.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8532
   Biowin2 (Non-Linear Model)     :   0.9283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8797  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6224  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3951
   Biowin6 (MITI Non-Linear Model):   0.4661
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2946
 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):  9.48 Pa (0.0711 mm Hg)
  Log Koa (Koawin est  ): 7.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16E-007 
       Octanol/air (Koa) model:  5.14E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.14E-005 
       Mackay model           :  2.53E-005 
       Octanol/air (Koa) model:  0.000411 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.4824 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.84E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1324
      Log Koc:  3.122 

 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 = 1.586 (BCF = 38.55)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      453.7  hours   (18.9 days)
    Half-Life from Model Lake :       5047  hours   (210.3 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.317           3.15         1000       
   Water     25.5            360          1000       
   Soil      73.8            720          1000       
   Sediment  0.403           3.24e+003    0          
     Persistence Time: 457 hr




                    

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