ChemSpider 2D Image | tosylazide | C7H7N3O2S

tosylazide

  • Molecular FormulaC7H7N3O2S
  • Average mass197.214 Da
  • Monoisotopic mass197.025894 Da
  • ChemSpider ID13072

More details:



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

213-381-5 [EINECS]
4-Methylbenzenesulfonyl azide [ACD/IUPAC Name]
4-Methylbenzolsulfonylazid [German] [ACD/IUPAC Name]
Azoture de 4-méthylbenzènesulfonyle [French] [ACD/IUPAC Name]
Benzenesulfonyl azide, 4-methyl- [ACD/Index Name]
p-Methylphenylsulfonyl azide
p-Toluenesulfonic acid azide
p-Toluenesulfonyl azide
p-Toluenesulfonyl azide (8CI)
p-Toluenesulfonyl azide or 4-Methylbenzenesulfonyl azide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 138649 [DBID]
ZINC06731680 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 71 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-010  (Modified Grain method)
    Subcooled liquid VP: 3.54E-008 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):  1.235e+004
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0432e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.983E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -4.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7078
   Biowin2 (Non-Linear Model)     :   0.6838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6863  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4932  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1855
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3551
 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):  4.72E-006 Pa (3.54E-008 mm Hg)
  Log Koa (Koawin est  ): 6.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.636 
       Octanol/air (Koa) model:  7.11E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  5.69E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2243 E-12 cm3/molecule-sec
      Half-Life =     8.737 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   104.839 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  478.3
      Log Koc:  2.680 

 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 = 0.712 (BCF = 5.158)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1445  hours   (60.21 days)
    Half-Life from Model Lake : 1.588E+004  hours   (661.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.769           210          1000       
   Water     28              900          1000       
   Soil      71.1            1.8e+003     1000       
   Sediment  0.0903          8.1e+003     0          
     Persistence Time: 1.15e+003 hr




                    

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