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ChemSpider 2D Image | 4-(Benzyloxy)-2-butyn-1-ol | C11H12O2

4-(Benzyloxy)-2-butyn-1-ol

  • Molecular FormulaC11H12O2
  • Average mass176.212 Da
  • Monoisotopic mass176.083725 Da
  • ChemSpider ID9205522

More details:

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

2-Butyn-1-ol, 4-(phenylmethoxy)- [ACD/Index Name]
4-(Benzyloxy)-2-butin-1-ol [German] [ACD/IUPAC Name]
4-(Benzyloxy)-2-butyn-1-ol [ACD/IUPAC Name]
4-(Benzyloxy)-2-butyn-1-ol [French] [ACD/IUPAC Name]
2-Butyn-1-ol,4-(phenylmethoxy)-
4-(benzyloxy)but-2-yn-1-ol
4-(BENZYLOXY)BUT-2-YN-1-OL|4-(BENZYLOXY)BUT-2-YN-1-OL
4-benzyloxy-2-butyn-1-ol
91142-50-6 [RN]
MFCD11846895

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

Density: 1.1±0.1 g/cm3
Boiling Point: 321.8±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 146.6±16.6 °C
Index of Refraction: 1.555
Molar Refractivity: 51.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.41
ACD/KOC (pH 5.5): 279.95
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.41
ACD/KOC (pH 7.4): 279.95
Polar Surface Area: 29 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 158.9±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000105 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):  2.276e+004
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22712 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.720E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -7.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6031
   Biowin2 (Non-Linear Model)     :   0.4985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9831  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7181  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4347
   Biowin6 (MITI Non-Linear Model):   0.4184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4973
 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):  0.014 Pa (0.000105 mm Hg)
  Log Koa (Koawin est  ): 8.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000214 
       Octanol/air (Koa) model:  0.00019 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00768 
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  0.0149 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.6489 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.751 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): 0.0123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.19
      Log Koc:  1.260 

 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 = -0.528 (BCF = 0.2967)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.089E+006  hours   (8.705E+004 days)
    Half-Life from Model Lake : 2.279E+007  hours   (9.497E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00823         5.5          1000       
   Water     34.1            360          1000       
   Soil      65.8            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 609 hr

Click to predict properties on the Chemicalize site


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