ChemSpider 2D Image | Styryl alcohol | C8H8O

Styryl alcohol

  • Molecular FormulaC8H8O
  • Average mass120.148 Da
  • Monoisotopic mass120.057518 Da
  • ChemSpider ID4575948

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-2-Phenylethenol [German] [ACD/IUPAC Name]
(E)-2-Phenylethenol [ACD/IUPAC Name]
(E)-2-Phényléthénol [French] [ACD/IUPAC Name]
2-Phenylethenol
Ethenol, 2-phenyl-, (E)- [ACD/Index Name]
Styryl alcohol
(E)-2-PHENYLETHEN-1-OL
4365-04-2 [RN]
Hydroxystyrene
Styrylalkohol

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 229.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 104.3±15.6 °C
Index of Refraction: 1.618
Molar Refractivity: 39.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.33
ACD/KOC (pH 5.5): 197.79
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.32
ACD/KOC (pH 7.4): 197.62
Polar Surface Area: 20 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 111.4±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00481  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2512
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  240.14 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.02E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.027E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -4.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9772
   Biowin2 (Non-Linear Model)     :   0.9855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1156  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8087  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5693
   Biowin6 (MITI Non-Linear Model):   0.6724
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5628
 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):  0.615 Pa (0.00461 mm Hg)
  Log Koa (Koawin est  ): 6.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.88E-006 
       Octanol/air (Koa) model:  5.55E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000176 
       Mackay model           :  0.00039 
       Octanol/air (Koa) model:  4.44E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.3732 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  65.9732 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.199 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.946 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000283 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.89
      Log Koc:  1.461 

 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 = 0.744 (BCF = 5.54)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  8.02E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      801.3  hours   (33.39 days)
    Half-Life from Model Lake :       8834  hours   (368.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.43            3.76         1000       
   Water     33.4            360          1000       
   Soil      66.1            720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 409 hr

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