ChemSpider 2D Image | 1-tert-Butyl-3-azetidinyl methanesulfonate | C8H17NO3S

1-tert-Butyl-3-azetidinyl methanesulfonate

  • Molecular FormulaC8H17NO3S
  • Average mass207.290 Da
  • Monoisotopic mass207.092911 Da
  • ChemSpider ID526682

More details:

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

1-(2-Methyl-2-propanyl)-3-azetidinyl methanesulfonate [ACD/IUPAC Name]
1-(2-Methyl-2-propanyl)-3-azetidinyl-methansulfonat [German] [ACD/IUPAC Name]
1-tert-Butyl-3-azetidinyl methanesulfonate
3-Azetidinol, 1-(1,1-dimethylethyl)-, methanesulfonate (ester) [ACD/Index Name]
Méthanesulfonate de 1-(2-méthyl-2-propanyl)-3-azétidinyle [French] [ACD/IUPAC Name]
Methanesulfonic acid, 1-t-butylazetidin-3-yl ester
(1-tert-butylazetidin-3-yl) methanesulfonate
1-tert-butylazetidin-3-yl methanesulfonate
46236-54-8 [RN]
AC1LCSF7
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 305.2±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 138.4±24.8 °C
Index of Refraction: 1.496
Molar Refractivity: 51.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.48
ACD/LogD (pH 5.5): -1.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.47
Polar Surface Area: 55 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 39.4±5.0 dyne/cm
Molar Volume: 176.2±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) =  -0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00118  (Modified Grain method)
    Subcooled liquid VP: 0.00413 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):  6.483e+005
       log Kow used: -0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6505e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.964E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.23  (KowWin est)
  Log Kaw used:  -6.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2597
   Biowin2 (Non-Linear Model)     :   0.0202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2742  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1072  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1318
   Biowin6 (MITI Non-Linear Model):   0.0299
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0919
 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):  0.551 Pa (0.00413 mm Hg)
  Log Koa (Koawin est  ): 6.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E-006 
       Octanol/air (Koa) model:  1.29E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000197 
       Mackay model           :  0.000436 
       Octanol/air (Koa) model:  0.000103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1962 E-12 cm3/molecule-sec
      Half-Life =     0.482 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.783 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000316 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  236
      Log Koc:  2.373 

 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: -0.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.076E+005  hours   (1.282E+004 days)
    Half-Life from Model Lake : 3.356E+006  hours   (1.398E+005 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       0.0368          11.6         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0895          8.1e+003     0          
     Persistence Time: 950 hr

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