InChI=1/C3H3O/c1-2-3-4/h4H,3H2

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Search term: VGYMIFAMIYUOFZ
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Inherent Properties, Identifiers and References

ChemSpider ID:	10629399
Empirical Formula:	C₃H₃O
Molecular Weight:	55.0553
Nominal Mass:	Da
Average Mass:	Da
Monoisotopic Mass:	Da

Systematic Name:

prop-2-yn-1-ol

SMILES:

[C]#CCO Copy

InChI:

InChI=1/C3H3O/c1-2-3-4/h4H,3H2 Copy

InChIKey:

VGYMIFAMIYUOFZ-UHFFFAOYAD

Std. InChI:

InChI=1S/C3H3O/c1-2-3-4/h4H,3H2 Copy

Std. InChIKey:

VGYMIFAMIYUOFZ-UHFFFAOYSA-N

Patents

Articles

Predicted Properties

ACD/Labs
EPI Summary

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

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.42
    Log Kow (Exper. database match) =  -0.38
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  98.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.83  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -51.8 deg C
    BP  (exp database):  113.6 deg C
    VP  (exp database):  1.56E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.355e+005
       log Kow used: -0.38 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1352e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.88E-007  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.15E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.751E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.38  (exp database)
  Log Kaw used:  -4.328  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8796
   Biowin2 (Non-Linear Model)     :   0.9655
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2352  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8963  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7559
   Biowin6 (MITI Non-Linear Model):   0.9122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9948
 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):  2.08E+003 Pa (15.6 mm Hg)
  Log Koa (Koawin est  ): 3.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E-009 
       Octanol/air (Koa) model:  2.18E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.21E-008 
       Mackay model           :  1.15E-007 
       Octanol/air (Koa) model:  1.74E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4090 E-12 cm3/molecule-sec
      Half-Life =     1.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.331 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): 8.37E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.325
      Log Koc:  0.122 

 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: -0.38 (expkow database)

 Volatilization from Water:
    Henry LC:  1.15E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:        382  hours   (15.91 days)
    Half-Life from Model Lake :       4230  hours   (176.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.51            24.6         1000       
   Water     46.7            360          1000       
   Soil      50.7            720          1000       
   Sediment  0.0858          3.24e+003    0          
     Persistence Time: 355 hr