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but-2-yn-1-ol

ChemSpider ID: 15230030
Molecular Formula: C₄H₅O
Average mass: Da
Monoisotopic mass: Da
Systematic name

but-2-yn-1-ol
SMILES and InChIs

SMILES:

CC#C[CH]O Copied

Std. InChI:

InChI=1S/C4H5O/c1-2-3-4-5/h4-5H,1H3 Copied

Std. InChIKey:

AYOHEOYPLKZTMZ-UHFFFAOYSA-N Copied
Cite this record
CSID:15230030, http://www.chemspider.com/Chemical-Structure.15230030.html (accessed 05:28, May 24, 2012) Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	0.125	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.13	ACD/LogD (pH 7.4):	0.13
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	27.87	ACD/KOC (pH 7.4):	27.87
#H bond acceptors:	1	#H bond donors:	1
#Freely Rotating Bonds:	1	Polar Surface Area:	20.23 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	58.581 °C	Enthalpy of Vaporization:	44.843 kJ/mol
Boiling Point:	147.999 °C at 760 mmHg	Vapour Pressure:	1.66799998283386 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  130.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -2.2 deg C
    BP  (exp database):  148 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.421e+005
       log Kow used: 0.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8706e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.071E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.13  (KowWin est)
  Log Kaw used:  -4.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8729
   Biowin2 (Non-Linear Model)     :   0.9582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2042  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8761  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7146
   Biowin6 (MITI Non-Linear Model):   0.8760
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9153
 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):  181 Pa (1.36 mm Hg)
  Log Koa (Koawin est  ): 4.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-008 
       Octanol/air (Koa) model:  2.06E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.98E-007 
       Mackay model           :  1.32E-006 
       Octanol/air (Koa) model:  1.65E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5450 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.202 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): 9.61E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.443
      Log Koc:  0.388 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1248  hours   (52 days)
    Half-Life from Model Lake : 1.369E+004  hours   (570.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.02            8.4          1000       
   Water     46.6            360          1000       
   Soil      52.3            720          1000       
   Sediment  0.0863          3.24e+003    0          
     Persistence Time: 356 hr