ChemSpider 2D Image | 1-Propynyl 4-methylbenzenesulfonate | C10H10O3S

1-Propynyl 4-methylbenzenesulfonate

  • Molecular FormulaC10H10O3S
  • Average mass210.250 Da
  • Monoisotopic mass210.035065 Da
  • ChemSpider ID329735

More details:

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

1-Propin-1-yl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
1-Propyn-1-ol, 4-methylbenzenesulfonate [ACD/Index Name]
1-Propyn-1-yl 4-methylbenzenesulfonate [ACD/IUPAC Name]
1-Propynyl 4-methylbenzenesulfonate
4-Méthylbenzènesulfonate de 1-propyn-1-yle [French] [ACD/IUPAC Name]
94957-44-5 [RN]
MFCD11865000

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

AIDS160751 [DBID]
AIDS-160751 [DBID]
NCI60_015747 [DBID]
NSC645865 [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: 316.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 145.4±25.9 °C
Index of Refraction: 1.545
Molar Refractivity: 53.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.73
ACD/KOC (pH 5.5): 553.69
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.73
ACD/KOC (pH 7.4): 553.69
Polar Surface Area: 52 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 170.2±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000295 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):  1283
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  314.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.706E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -4.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7021
   Biowin2 (Non-Linear Model)     :   0.6457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6597  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4759  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1614
   Biowin6 (MITI Non-Linear Model):   0.0608
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0030
 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):  0.0393 Pa (0.000295 mm Hg)
  Log Koa (Koawin est  ): 5.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63E-005 
       Octanol/air (Koa) model:  1.63E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00275 
       Mackay model           :  0.00606 
       Octanol/air (Koa) model:  1.3E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.3603 E-12 cm3/molecule-sec
      Half-Life =     0.377 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.526 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): 0.00441 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1627
      Log Koc:  3.211 

 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 = 0.634 (BCF = 4.308)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      430.2  hours   (17.93 days)
    Half-Life from Model Lake :       4815  hours   (200.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.581           9.04         1000       
   Water     36.7            900          1000       
   Soil      62.6            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 717 hr

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