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ChemSpider 2D Image | Sulfide, isopropyl 2-propynyl | C6H10S

Sulfide, isopropyl 2-propynyl

  • Molecular FormulaC6H10S
  • Average mass114.209 Da
  • Monoisotopic mass114.050323 Da
  • ChemSpider ID268216

More details:






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

1-Propyne, 3-[(1-methylethyl)thio]- [ACD/Index Name]
3-(Isopropylsulfanyl)-1-propin [German] [ACD/IUPAC Name]
3-(Isopropylsulfanyl)-1-propyne [ACD/IUPAC Name]
3-(Isopropylsulfanyl)-1-propyne [French] [ACD/IUPAC Name]
Sulfide, isopropyl 2-propynyl
14272-25-4 [RN]
1-PROPYNE,3-[(1-METHYLETHYL)THIO]-
3-(propan-2-ylsulfanyl)prop-1-yne
5-Methyl-4-thia-1-hexyne
Isopropyl propargyl sulfide
More...

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

NSC191765 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      802 (estimated with error: 46) NIST Spectra mainlib_249913
      833 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 14272254; Active phase: Apiezon M; Carrier gas: He or N2; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Garbuzov, V.G.; Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas chromatographic retention indices for sulphur(II)-containing organic substances, J. Anal. Chem. USSR (Engl. Transl.), 40(4), 1985, 576-586, In original 709-720., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 14272254; Active phase: Apiezon M; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Golovnya, R.V.; Misharina, T.A.; Garbuzov, V.G., Gas chromatographic characterization of sulfur-containing compounds. 4. The effect of unsaturated radicals on the retention indices of the vinyl, allyl, and propargyl alkyl sulfides, Izv. Akad. Nauk SSSR Ser. Khim., 11, 1978, 2266-2270, In original 2539-2543.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 134.0±23.0 °C at 760 mmHg
Vapour Pressure: 10.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.6±3.0 kJ/mol
Flash Point: 26.0±19.3 °C
Index of Refraction: 1.479
Molar Refractivity: 35.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.85
ACD/KOC (pH 5.5): 376.53
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.85
ACD/KOC (pH 7.4): 376.53
Polar Surface Area: 25 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 125.7±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  134.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -42.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.35  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1912
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  858.43 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.563E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -1.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6932
   Biowin2 (Non-Linear Model)     :   0.8001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9468  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6830  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3719
   Biowin6 (MITI Non-Linear Model):   0.4006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5371
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7198
     BioHC Half-Life (days)     :   5.2455

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.03E+003 Pa (7.71 mm Hg)
  Log Koa (Koawin est  ): 3.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.92E-009 
       Octanol/air (Koa) model:  2.18E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.05E-007 
       Mackay model           :  2.33E-007 
       Octanol/air (Koa) model:  1.74E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.4518 E-12 cm3/molecule-sec
      Half-Life =     0.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.081 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.69E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  230.3
      Log Koc:  2.362 

 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 = 0.870 (BCF = 7.406)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  0.000302 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.162  hours
    Half-Life from Model Lake :      124.1  hours   (5.171 days)

 Removal In Wastewater Treatment:
    Total removal:              14.30  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:               12.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.5             8.16         1000       
   Water     33.5            360          1000       
   Soil      63.9            720          1000       
   Sediment  0.124           3.24e+003    0          
     Persistence Time: 252 hr




                    

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