ChemSpider 2D Image | tosylaziridine | C9H11NO2S

tosylaziridine

  • Molecular FormulaC9H11NO2S
  • Average mass197.254 Da
  • Monoisotopic mass197.051056 Da
  • ChemSpider ID487927

More details:

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

1-[(4-Methylphenyl)sulfonyl]aziridin [German] [ACD/IUPAC Name]
1-[(4-Methylphenyl)sulfonyl]aziridine [ACD/IUPAC Name]
1-[(4-Méthylphényl)sulfonyl]aziridine [French] [ACD/IUPAC Name]
1-tosylaziridine
3634-89-7 [RN]
Aziridine, 1-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
MFCD00188412 [MDL number]
N-(p-Toluenesulfonyl)aziridine
N-(p-Tolylsulfonyl)aziridine
N-TOSYLAZIRIDINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

154388 [DBID]
ZINC02895966 [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: 322.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 148.7±25.9 °C
Index of Refraction: 1.611
Molar Refractivity: 51.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 3.31
ACD/KOC (pH 5.5): 81.98
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 3.31
ACD/KOC (pH 7.4): 81.98
Polar Surface Area: 46 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 147.8±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000106  (Modified Grain method)
    Subcooled liquid VP: 0.000648 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):  2450
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  797.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.90E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.123E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -4.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7083
   Biowin2 (Non-Linear Model)     :   0.6867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6884  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2391
   Biowin6 (MITI Non-Linear Model):   0.1292
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1574
 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):  0.0864 Pa (0.000648 mm Hg)
  Log Koa (Koawin est  ): 5.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47E-005 
       Octanol/air (Koa) model:  1.83E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00125 
       Mackay model           :  0.00277 
       Octanol/air (Koa) model:  1.47E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6516 E-12 cm3/molecule-sec
      Half-Life =     6.476 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    77.712 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00201 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  525.8
      Log Koc:  2.721 

 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 = 0.441 (BCF = 2.763)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  9.9E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        832  hours   (34.67 days)
    Half-Life from Model Lake :       9194  hours   (383.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.8             155          1000       
   Water     39.6            900          1000       
   Soil      57.5            1.8e+003     1000       
   Sediment  0.0989          8.1e+003     0          
     Persistence Time: 754 hr

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