ChemSpider 2D Image | 1-(1-Propyn-1-ylsulfinyl)-1-propyne | C6H6OS

1-(1-Propyn-1-ylsulfinyl)-1-propyne

  • Molecular FormulaC6H6OS
  • Average mass126.176 Da
  • Monoisotopic mass126.013931 Da
  • ChemSpider ID288058

More details:

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

1-(1-Propin-1-ylsulfinyl)-1-propin [German] [ACD/IUPAC Name]
1-(1-Propyn-1-ylsulfinyl)-1-propyne [ACD/IUPAC Name]
1-(1-Propyn-1-ylsulfinyl)-1-propyne [French] [ACD/IUPAC Name]
1-Propyne, 1,1'-sulfinylbis- [ACD/Index Name]
1-prop-1-ynylsulfinylprop-1-yne
1-PROPYNE,1,1'-SULFINYLBIS- (9CI)
68634-33-3 [RN]
propynyl sulfoxide

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

NSC293852 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 235.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.3±3.0 kJ/mol
Flash Point: 96.1±22.6 °C
Index of Refraction: 1.584
Molar Refractivity: 34.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.56
ACD/KOC (pH 5.5): 148.03
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.56
ACD/KOC (pH 7.4): 148.03
Polar Surface Area: 36 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 68.3±3.0 dyne/cm
Molar Volume: 103.7±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) =  -0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.017  (Modified Grain method)
    Subcooled liquid VP: 0.0441 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):  3.686e+005
       log Kow used: -0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3906e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.657E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6875
   Biowin2 (Non-Linear Model)     :   0.7715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9203  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6657  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3376
   Biowin6 (MITI Non-Linear Model):   0.2539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  5.88 Pa (0.0441 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.1E-007 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.84E-005 
       Mackay model           :  4.08E-005 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.2720 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.123 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.96E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.02
      Log Koc:  1.748 

 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: -0.69 (estimated)

 Volatilization from Water:
    Henry LC:  7.66E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 8.589E+004  hours   (3579 days)
    Half-Life from Model Lake : 9.371E+005  hours   (3.905E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.114           2.25         1000       
   Water     42.1            360          1000       
   Soil      57.7            720          1000       
   Sediment  0.0771          3.24e+003    0          
     Persistence Time: 465 hr

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