ChemSpider 2D Image | 1-Phenyl-1-butanol | C10H14O

1-Phenyl-1-butanol

  • Molecular FormulaC10H14O
  • Average mass150.218 Da
  • Monoisotopic mass150.104462 Da
  • ChemSpider ID86069

More details:






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

(±)-1-phenylbutanol
1-Phenyl-1-butanol [ACD/IUPAC Name]
1-Phenyl-1-butanol [German] [ACD/IUPAC Name]
1-Phényl-1-butanol [French] [ACD/IUPAC Name]
1-phenylbutan-1-ol
1-PHENYLBUTANOL, (-)-
1-PHENYLBUTANOL, (+)-
1-PHENYLBUTANOL, (±)-
210-368-6 [EINECS]
614-14-2 [RN]
More...

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

6E05182617 [DBID]
UNII:6E05182617 [DBID]
4L6AR026JN [DBID]
AI3-04237 [DBID]
NSC406592 [DBID]
NSC4887 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1254 (estimated with error: 41) NIST Spectra mainlib_162557, replib_131784
    • Retention Index (Normal Alkane):

      1310 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 614142; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1955 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 614142; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
    • Retention Index (Linear):

      1220.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 614142; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) 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: 231.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 102.8±0.0 °C
Index of Refraction: 1.519
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 40.13
ACD/KOC (pH 5.5): 489.12
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 40.13
ACD/KOC (pH 7.4): 489.12
Polar Surface Area: 20 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 153.5±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00464  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1885
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1842.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.865E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -4.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9628
   Biowin2 (Non-Linear Model)     :   0.9780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0492  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7653  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5569
   Biowin6 (MITI Non-Linear Model):   0.7180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7154
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.593 Pa (0.00445 mm Hg)
  Log Koa (Koawin est  ): 7.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.06E-006 
       Octanol/air (Koa) model:  3.56E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000183 
       Mackay model           :  0.000404 
       Octanol/air (Koa) model:  0.000285 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8468 E-12 cm3/molecule-sec
      Half-Life =     0.675 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.100 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000293 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  88.09
      Log Koc:  1.945 

 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 = 0.556 (BCF = 3.597)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1411  hours   (58.79 days)
    Half-Life from Model Lake :  1.55E+004  hours   (645.7 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.22            16.2         1000       
   Water     26.3            360          1000       
   Soil      72.3            720          1000       
   Sediment  0.177           3.24e+003    0          
     Persistence Time: 474 hr




                    

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