ChemSpider 2D Image | 1-Phenyl-3-buten-1-ol | C10H12O

1-Phenyl-3-buten-1-ol

  • Molecular FormulaC10H12O
  • Average mass148.202 Da
  • Monoisotopic mass148.088821 Da
  • ChemSpider ID190859

More details:

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

1-Phenyl-3-buten-1-ol [ACD/IUPAC Name]
1-Phenyl-3-buten-1-ol [German] [ACD/IUPAC Name]
1-Phényl-3-butén-1-ol [French] [ACD/IUPAC Name]
1-Phenylbut-3-en-1-ol
1-Phenyl-but-3-en-1-ol
4-Phenyl-1-buten-4-ol
80735-94-0 [RN]
936-58-3 [RN]
Benzenemethanol, α-2-propen-1-yl- [ACD/Index Name]
MFCD00039617 [MDL number]
More...

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

535907_ALDRICH [DBID]
NSC2410 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 228.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 105.6±14.5 °C
Index of Refraction: 1.536
Molar Refractivity: 46.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.22
ACD/KOC (pH 5.5): 309.98
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.22
ACD/KOC (pH 7.4): 309.98
Polar Surface Area: 20 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 148.6±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00506  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2515
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1880.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.924E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -4.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9638
   Biowin2 (Non-Linear Model)     :   0.9786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0536  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7683  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5317
   Biowin6 (MITI Non-Linear Model):   0.6524
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5484
 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):  0.645 Pa (0.00484 mm Hg)
  Log Koa (Koawin est  ): 7.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.65E-006 
       Octanol/air (Koa) model:  3.47E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000168 
       Mackay model           :  0.000372 
       Octanol/air (Koa) model:  0.000277 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.5665 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.164 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00027 (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 = 0.451 (BCF = 2.825)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1882  hours   (78.41 days)
    Half-Life from Model Lake : 2.063E+004  hours   (859.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.74  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.61  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       0.481           4.96         1000       
   Water     28              360          1000       
   Soil      71.4            720          1000       
   Sediment  0.153           3.24e+003    0          
     Persistence Time: 449 hr

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