ChemSpider 2D Image | 1-Benzhydryl-3-azetidinyl methanesulfonate | C17H19NO3S

1-Benzhydryl-3-azetidinyl methanesulfonate

  • Molecular FormulaC17H19NO3S
  • Average mass317.403 Da
  • Monoisotopic mass317.108551 Da
  • ChemSpider ID2039473

More details:

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

1-(Diphenylmethyl)-3-[(methylsulfonyl)oxy]azetidine
1-(Diphenylmethyl)-3-azetidinyl methanesulfonate [ACD/IUPAC Name]
1-(Diphenylmethyl)-3-azetidinyl-methansulfonat [German] [ACD/IUPAC Name]
1-(diphenylmethyl)azetidin-3-yl methanesulfonate
1-Benzhydryl-3-azetidinyl methanesulfonate
1-Benzhydrylazetidin-3-yl methanesulfonate
33301-41-6 [RN]
3-Azetidinol, 1-(diphenylmethyl)-, methanesulfonate (ester) [ACD/Index Name]
Méthanesulfonate de 1-(diphénylméthyl)-3-azétidinyle [French] [ACD/IUPAC Name]
MFCD00159216 [MDL number]
More...

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

33301-41- 6 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      22-36/37/38 Alfa Aesar H57822
      26-36/37-60 Alfa Aesar H57822
      H302-H315-H319-H335 Alfa Aesar H57822
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H57822
      Warning Alfa Aesar H57822

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

Density: 1.3±0.1 g/cm3
Boiling Point: 459.9±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 231.9±25.7 °C
Index of Refraction: 1.623
Molar Refractivity: 87.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 18.43
ACD/KOC (pH 5.5): 216.18
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.04
ACD/KOC (pH 7.4): 528.39
Polar Surface Area: 55 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 246.8±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-008  (Modified Grain method)
    Subcooled liquid VP: 1.33E-006 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):  1318
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  324.5 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 :   7.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.268E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -9.506  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6474
   Biowin2 (Non-Linear Model)     :   0.4692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2870  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1116  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1922
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0038
 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):  0.000177 Pa (1.33E-006 mm Hg)
  Log Koa (Koawin est  ): 11.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  0.125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.379 
       Mackay model           :  0.575 
       Octanol/air (Koa) model:  0.909 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.9882 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.477 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.884E+004
      Log Koc:  4.949 

 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 = 0.990 (BCF = 9.783)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.367E+008  hours   (5.696E+006 days)
    Half-Life from Model Lake : 1.491E+009  hours   (6.214E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.000122        5.24         1000       
   Water     19.7            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.0988          8.1e+003     0          
     Persistence Time: 1.52e+003 hr

Click to predict properties on the Chemicalize site


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