ChemSpider 2D Image | 1-Phenyl-2-propanol | C9H12O

1-Phenyl-2-propanol

  • Molecular FormulaC9H12O
  • Average mass136.191 Da
  • Monoisotopic mass136.088821 Da
  • ChemSpider ID84999

More details:






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

14898-87-4 [RN]
1-Phenyl-2-propanol [ACD/IUPAC Name]
1-Phenyl-2-propanol [German] [ACD/IUPAC Name]
1-Phényl-2-propanol [French] [ACD/IUPAC Name]
1-phenylpropan-2-ol
211-821-0 [EINECS]
2-Hydroxy-1-phenylpropane
2-Propanol, 1-phenyl-
698-87-3 [RN]
Benzeneethanol, α-methyl-
More...

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

189235_ALDRICH [DBID]
78925_FLUKA [DBID]
AI3-05531 [DBID]
BRN 3195621 [DBID]
MFCD00004540 [DBID]
NSC 53553 [DBID]
NSC53553 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1155 (estimated with error: 41) NIST Spectra mainlib_236134, replib_131779, replib_156542, replib_335301, replib_248809
      1771 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 698873; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Toda, H.; Mihara, S.; Umano, K.; Shibamoto, T., Photochemical studies on jasmin oil, J. Agric. Food Chem., 31, 1983, 554-558.) NIST Spectra nist ri
      1773 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 698873; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Toda, H.; Mihara, S.; Umano, K.; Shibamoto, T., Photochemical studies on jasmin oil, J. Agric. Food Chem., 31, 1983, 554-558.) NIST Spectra nist ri
      1778 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 698873; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Toda, H.; Mihara, S.; Umano, K.; Shibamoto, T., Photochemical studies on jasmin oil, J. Agric. Food Chem., 31, 1983, 554-558.) NIST Spectra nist ri
      1779 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 698873; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Toda, H.; Mihara, S.; Umano, K.; Shibamoto, T., Photochemical studies on jasmin oil, J. Agric. Food Chem., 31, 1983, 554-558.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1212 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; CAS no: 698873; Active phase: DB-1; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Hathcock, S.; Bertsch, W., Analysis of volatiles associated with industrial scale processing of expanded polystyrene. Part II: Identification and quantitation, J. Hi. Res. Chromatogr., 16, 1993, 651-659.) 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: 220.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 85.0±0.0 °C
Index of Refraction: 1.526
Molar Refractivity: 41.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.81
ACD/KOC (pH 5.5): 251.11
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.81
ACD/KOC (pH 7.4): 251.11
Polar Surface Area: 20 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 136.6±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) =  1.98
    Log Kow (Exper. database match) =  1.97
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0147  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  125 @ 25 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5838
       log Kow used: 1.97 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5752.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-007  atm-m3/mole
   Group Method:   2.39E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.512E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (exp database)
  Log Kaw used:  -4.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0242
   Biowin2 (Non-Linear Model)     :   0.9897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0053  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7171  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4032
   Biowin6 (MITI Non-Linear Model):   0.4984
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3427
 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):  1.81 Pa (0.0136 mm Hg)
  Log Koa (Koawin est  ): 6.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-006 
       Octanol/air (Koa) model:  1.46E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.98E-005 
       Mackay model           :  0.000132 
       Octanol/air (Koa) model:  0.000117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6529 E-12 cm3/molecule-sec
      Half-Life =     0.730 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.760 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.66
      Log Koc:  1.650 

 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 = 0.167 (BCF = 1.469)
       log Kow used: 1.97 (expkow database)

 Volatilization from Water:
    Henry LC:  2.39E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2860  hours   (119.2 days)
    Half-Life from Model Lake :  3.13E+004  hours   (1304 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.2             17.5         1000       
   Water     29.7            360          1000       
   Soil      69              720          1000       
   Sediment  0.102           3.24e+003    0          
     Persistence Time: 470 hr




                    

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