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1-fluoro-3-prop-2-ynoxy-propane

ChemSpider ID: 19911791
Molecular Formula: C₆H₉FO
Average mass: 116.133499 Da
Monoisotopic mass: 116.063744 Da
Systematic name

1-fluoro-3-prop-2-ynoxy-propane
SMILES and InChIs

SMILES:

C#CCOCCCF Copied

Std. InChI:

InChI=1S/C6H9FO/c1-2-5-8-6-3-4-7/h1H,3-6H2 Copied

Std. InChIKey:

KHGZJHKPGKVPRM-UHFFFAOYSA-N Copied
Cite this record
CSID:19911791, http://www.chemspider.com/Chemical-Structure.19911791.html (accessed 22:07, 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:	0.954	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.95	ACD/LogD (pH 7.4):	0.95
ACD/BCF (pH 5.5):	3.13	ACD/BCF (pH 7.4):	3.13
ACD/KOC (pH 5.5):	78.72	ACD/KOC (pH 7.4):	78.72
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	9.23 Å²
Index of Refraction:	1.395	Molar Refractivity:	29.583 cm³
Molar Volume:	123.151 cm³	Polarizability:	11.728 10^-24cm³
Surface Tension:	26.3549995422363 dyne/cm	Density:	0.943 g/cm³
Flash Point:	43.202 °C	Enthalpy of Vaporization:	36.028 kJ/mol
Boiling Point:	138.488 °C at 760 mmHg	Vapour Pressure:	8.34700012207031 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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  107.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  31.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9778
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5210.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.892E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -1.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3449
   Biowin2 (Non-Linear Model)     :   0.1121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9339  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6704  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5831
   Biowin6 (MITI Non-Linear Model):   0.0390
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6828
 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):  3.95E+003 Pa (29.6 mm Hg)
  Log Koa (Koawin est  ): 2.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6E-010 
       Octanol/air (Koa) model:  1.44E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.75E-008 
       Mackay model           :  6.08E-008 
       Octanol/air (Koa) model:  1.15E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8073 E-12 cm3/molecule-sec
      Half-Life =     0.490 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.886 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): 4.41E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.57
      Log Koc:  1.440 

 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 = 0.224 (BCF = 1.676)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  0.00066 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.056  hours
    Half-Life from Model Lake :      112.8  hours   (4.7 days)

 Removal In Wastewater Treatment:
    Total removal:              23.64  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.48  percent
    Total to Air:               22.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.13            11.8         1000       
   Water     57.6            360          1000       
   Soil      34.1            720          1000       
   Sediment  0.121           3.24e+003    0          
     Persistence Time: 131 hr