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ChemSpider 2D Image | 2-Benzyl-2-propen-1-ol | C10H12O

2-Benzyl-2-propen-1-ol

  • Molecular FormulaC10H12O
  • Average mass148.202 Da
  • Monoisotopic mass148.088821 Da
  • ChemSpider ID13283090

More details:

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

2-Benzyl-2-propen-1-ol [ACD/IUPAC Name]
2-Benzyl-2-propen-1-ol [German] [ACD/IUPAC Name]
2-Benzyl-2-propén-1-ol [French] [ACD/IUPAC Name]
30457-89-7 [RN]
Benzenepropanol, β-methylene- [ACD/Index Name]
β-Methylenebenzenepropanol
Benzenepropanol, β-methylene-
MFCD25977892

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

Density: 1.0±0.1 g/cm3
Boiling Point: 259.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 116.4±14.5 °C
Index of Refraction: 1.538
Molar Refractivity: 46.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.41
ACD/KOC (pH 5.5): 322.31
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.41
ACD/KOC (pH 7.4): 322.31
Polar Surface Area: 20 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 147.7±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00242  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1949
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1844.5 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 :   4.47E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.421E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -4.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0185
   Biowin2 (Non-Linear Model)     :   0.9878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9788  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6997  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4796
   Biowin6 (MITI Non-Linear Model):   0.5533
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4670
 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):  0.317 Pa (0.00238 mm Hg)
  Log Koa (Koawin est  ): 7.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-006 
       Octanol/air (Koa) model:  3.96E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000341 
       Mackay model           :  0.000756 
       Octanol/air (Koa) model:  0.000317 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.5881 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.118 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): 0.000549 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.29
      Log Koc:  1.936 

 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 = 0.551 (BCF = 3.555)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1596  hours   (66.49 days)
    Half-Life from Model Lake : 1.751E+004  hours   (729.6 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       0.358           3.58         1000       
   Water     27.3            360          1000       
   Soil      72.1            720          1000       
   Sediment  0.182           3.24e+003    0          
     Persistence Time: 449 hr

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