ChemSpider 2D Image | 1-Phenyl-6-hepten-1-yn-3-ol | C13H14O

1-Phenyl-6-hepten-1-yn-3-ol

  • Molecular FormulaC13H14O
  • Average mass186.250 Da
  • Monoisotopic mass186.104462 Da
  • ChemSpider ID8527870

More details:

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

1-Phenyl-6-hepten-1-in-3-ol [German] [ACD/IUPAC Name]
1-Phenyl-6-hepten-1-yn-3-ol [ACD/IUPAC Name]
1-Phényl-6-heptén-1-yn-3-ol [French] [ACD/IUPAC Name]
6-Hepten-1-yn-3-ol, 1-phenyl- [ACD/Index Name]
155193-07-0 [RN]
156485-46-0 [RN]
158252-35-8 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 315.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.8±3.0 kJ/mol
Flash Point: 144.7±18.9 °C
Index of Refraction: 1.556
Molar Refractivity: 58.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 131.49
ACD/KOC (pH 5.5): 1143.68
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 131.49
ACD/KOC (pH 7.4): 1143.68
Polar Surface Area: 20 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 42.9±5.0 dyne/cm
Molar Volume: 181.9±5.0 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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000109 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  376.3
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  186.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.726E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -5.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9457
   Biowin2 (Non-Linear Model)     :   0.9638
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9695  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7134  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4270
   Biowin6 (MITI Non-Linear Model):   0.4009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3754
 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):  0.0145 Pa (0.000109 mm Hg)
  Log Koa (Koawin est  ): 8.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000206 
       Octanol/air (Koa) model:  0.000113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0074 
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  0.00894 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.3736 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.963 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.236000 E-17 cm3/molecule-sec
      Half-Life =     0.927 Days (at 7E11 mol/cm3)
      Half-Life =     22.252 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  541.4
      Log Koc:  2.734 

 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 = 1.035 (BCF = 10.83)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.193E+004  hours   (497 days)
    Half-Life from Model Lake : 1.302E+005  hours   (5426 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.257           3.34         1000       
   Water     23.3            360          1000       
   Soil      75.9            720          1000       
   Sediment  0.471           3.24e+003    0          
     Persistence Time: 506 hr

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