ChemSpider 2D Image | (2R,3Z)-4-Phenyl-3-buten-2-ol | C10H12O

(2R,3Z)-4-Phenyl-3-buten-2-ol

  • Molecular FormulaC10H12O
  • Average mass148.202 Da
  • Monoisotopic mass148.088821 Da
  • ChemSpider ID9632606

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R,3Z)-4-Phenyl-3-buten-2-ol [ACD/IUPAC Name]
(2R,3Z)-4-Phenyl-3-buten-2-ol [German] [ACD/IUPAC Name]
(2R,3Z)-4-Phényl-3-butén-2-ol [French] [ACD/IUPAC Name]
3-Buten-2-ol, 4-phenyl-, (2R,3Z)- [ACD/Index Name]
(Z,2S)-4-phenylbut-3-en-2-ol
17488-65-2 [RN]
241-501-6 [EINECS]
31915-95-4 [RN]
4-Phenyl-3-buten-2-ol [ACD/IUPAC Name]
4-PHENYL-3-BUTEN-2-OL, (3Z)-
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 268.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 122.5±14.5 °C
Index of Refraction: 1.581
Molar Refractivity: 48.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.61
ACD/KOC (pH 5.5): 303.57
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.61
ACD/KOC (pH 7.4): 303.57
Polar Surface Area: 20 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 144.8±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00327  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2935
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4021.6 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 :   2.10E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.173E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -5.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.326
      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)    :   0.4356
   Biowin6 (MITI Non-Linear Model):   0.4573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3174
 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):  0.424 Pa (0.00318 mm Hg)
  Log Koa (Koawin est  ): 7.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08E-006 
       Octanol/air (Koa) model:  5.2E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000256 
       Mackay model           :  0.000566 
       Octanol/air (Koa) model:  0.000416 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.3304 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  72.9304 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.965 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.760 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000411 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.37
      Log Koc:  1.916 

 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 = 0.390 (BCF = 2.457)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3395  hours   (141.5 days)
    Half-Life from Model Lake : 3.714E+004  hours   (1548 days)

 Removal In Wastewater Treatment:
    Total removal:               2.58  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.208           1.99         1000       
   Water     28.8            360          1000       
   Soil      70.8            720          1000       
   Sediment  0.14            3.24e+003    0          
     Persistence Time: 441 hr

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