ChemSpider 2D Image | phenyl propanol | C9H12O

phenyl propanol

  • Molecular FormulaC9H12O
  • Average mass136.191 Da
  • Monoisotopic mass136.088821 Da
  • ChemSpider ID21105989

More details:

Featured data source

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

1-Phenyl-1-propanol [ACD/IUPAC Name]
1-Phenyl-1-propanol [German] [ACD/IUPAC Name]
1-Phényl-1-propanol [French] [ACD/IUPAC Name]
215-621-4 [EINECS]
93-54-9 [RN]
Benzenemethanol, α-ethyl- [ACD/Index Name]
phenyl propanol
α-ethylbenzyl alcohol

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

78924_FLUKA [DBID]
MFCD00004564 [DBID]
NSC 25504 [DBID]
SH 261 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 219.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.1±3.0 kJ/mol
Flash Point: 90.6±0.0 °C
Index of Refraction: 1.525
Molar Refractivity: 42.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.11
ACD/KOC (pH 5.5): 276.75
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.11
ACD/KOC (pH 7.4): 276.75
Polar Surface Area: 20 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 137.0±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

 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):  0.0231  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  219 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5677
       log Kow used: 1.98 (estimated)
       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:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.292E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -4.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9695
   Biowin2 (Non-Linear Model)     :   0.9819
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0802  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7856  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5493
   Biowin6 (MITI Non-Linear Model):   0.7130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6894
 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):  2.81 Pa (0.0211 mm Hg)
  Log Koa (Koawin est  ): 6.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-006 
       Octanol/air (Koa) model:  1.5E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.85E-005 
       Mackay model           :  8.53E-005 
       Octanol/air (Koa) model:  0.00012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.4337 E-12 cm3/molecule-sec
      Half-Life =     0.741 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.19E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.76
      Log Koc:  1.679 

 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 = 0.178 (BCF = 1.506)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1785  hours   (74.38 days)
    Half-Life from Model Lake : 1.957E+004  hours   (815.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.35            17.8         1000       
   Water     30.3            360          1000       
   Soil      68.2            720          1000       
   Sediment  0.105           3.24e+003    0          
     Persistence Time: 454 hr


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