ChemSpider 2D Image | (R)-1-Phenyl-2-propyn-1-ol | C9H8O

(R)-1-Phenyl-2-propyn-1-ol

  • Molecular FormulaC9H8O
  • Average mass132.159 Da
  • Monoisotopic mass132.057510 Da
  • ChemSpider ID5362001
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(1R)-1-Phenyl-2-propin-1-ol [German] [ACD/IUPAC Name]
(1R)-1-Phenyl-2-propyn-1-ol [ACD/IUPAC Name]
(1R)-1-Phényl-2-propyn-1-ol [French] [ACD/IUPAC Name]
(1R)-1-Phenylprop-2-Yn-1-Ol
(R)-1-Phenyl-2-propyn-1-ol
(R)-α-Ethynylbenzyl alcohol
61317-73-5 [RN]
Benzenemethanol, α-ethynyl-, (αR)- [ACD/Index Name]
(R)-1-phenyl-2-propynol
(R)-1-phenylprop-2-yn-1-ol
More...

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

3195857 [DBID]
MFCD00210083 [DBID]
61317-73-5, 64599-56-0 [DBID]
78976_FLUKA [DBID]
ZINC01673125 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 210.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.3±3.0 kJ/mol
Flash Point: 90.5±16.8 °C
Index of Refraction: 1.573
Molar Refractivity: 39.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.78
ACD/KOC (pH 5.5): 137.00
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.78
ACD/KOC (pH 7.4): 136.99
Polar Surface Area: 20 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 120.8±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00979  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  22 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.688e+004
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10946 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.74E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.333E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -5.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9714
   Biowin2 (Non-Linear Model)     :   0.9829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0891  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7914  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5114
   Biowin6 (MITI Non-Linear Model):   0.6405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7430
 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):  1.22 Pa (0.00916 mm Hg)
  Log Koa (Koawin est  ): 6.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E-006 
       Octanol/air (Koa) model:  2.06E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.87E-005 
       Mackay model           :  0.000196 
       Octanol/air (Koa) model:  0.000164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5559 E-12 cm3/molecule-sec
      Half-Life =     0.576 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.917 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000143 (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 = -0.416 (BCF = 0.3834)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.74E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.42E+004  hours   (591.7 days)
    Half-Life from Model Lake :  1.55E+005  hours   (6459 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.624           13.8         1000       
   Water     36.2            360          1000       
   Soil      63.1            720          1000       
   Sediment  0.0764          3.24e+003    0          
     Persistence Time: 490 hr




                    

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