ChemSpider 2D Image | (3S)-1-{[4-(2-Butyn-1-yloxy)phenyl]sulfonyl}-3-pyrrolidinethiol | C14H17NO3S2

(3S)-1-{[4-(2-Butyn-1-yloxy)phenyl]sulfonyl}-3-pyrrolidinethiol

  • Molecular FormulaC14H17NO3S2
  • Average mass311.420 Da
  • Monoisotopic mass311.064972 Da
  • ChemSpider ID8037243

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-1-{[4-(2-Butin-1-yloxy)phenyl]sulfonyl}-3-pyrrolidinthiol [German] [ACD/IUPAC Name]
(3S)-1-{[4-(2-Butyn-1-yloxy)phenyl]sulfonyl}-3-pyrrolidinethiol [ACD/IUPAC Name]
(3S)-1-{[4-(2-Butyn-1-yloxy)phényl]sulfonyl}-3-pyrrolidinethiol [French] [ACD/IUPAC Name]
(3S)-1-{[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}PYRROLIDINE-3-THIOL
3-Pyrrolidinethiol, 1-[[4-(2-butyn-1-yloxy)phenyl]sulfonyl]-, (3S)- [ACD/Index Name]
(3S)-1-[4-(but-2-yn-1-yloxy)benzenesulfonyl]pyrrolidine-3-thiol
(3S)-1-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}pyrrolidine-3-thiol
thiol-arylsulfonamide, 4c

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

283 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 490.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.4±31.5 °C
Index of Refraction: 1.623
Molar Refractivity: 82.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 70.49
ACD/KOC (pH 5.5): 731.97
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 70.31
ACD/KOC (pH 7.4): 730.09
Polar Surface Area: 94 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 60.0±5.0 dyne/cm
Molar Volume: 232.7±5.0 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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-008  (Modified Grain method)
    Subcooled liquid VP: 8.76E-007 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):  60.18
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8875 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.287E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -7.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7312
   Biowin2 (Non-Linear Model)     :   0.6974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4529  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4756  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1352
   Biowin6 (MITI Non-Linear Model):   0.0258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2582
 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):  0.000117 Pa (8.76E-007 mm Hg)
  Log Koa (Koawin est  ): 10.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0257 
       Octanol/air (Koa) model:  0.00528 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.481 
       Mackay model           :  0.673 
       Octanol/air (Koa) model:  0.297 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.1624 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.294 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): 0.577 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7988
      Log Koc:  3.902 

 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 = 1.322 (BCF = 21)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.13E+006  hours   (8.876E+004 days)
    Half-Life from Model Lake : 2.324E+007  hours   (9.683E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.00819         2.59         1000       
   Water     15.4            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.161           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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