ChemSpider 2D Image | N,N-Diethyl-5-methyl-6-phenyl-3,4-dihydro-1,2-oxathiin-4-amine 2,2-dioxide | C15H21NO3S

N,N-Diethyl-5-methyl-6-phenyl-3,4-dihydro-1,2-oxathiin-4-amine 2,2-dioxide

  • Molecular FormulaC15H21NO3S
  • Average mass295.397 Da
  • Monoisotopic mass295.124207 Da
  • ChemSpider ID295576

More details:

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

1,2-Oxathiin-4-amine, N,N-diethyl-3,4-dihydro-5-methyl-6-phenyl-, 2,2-dioxide [ACD/Index Name]
2,2-Dioxyde de N,N-diéthyl-5-méthyl-6-phényl-3,4-dihydro-1,2-oxathiin-4-amine [French] [ACD/IUPAC Name]
N,N-Diethyl-5-methyl-6-phenyl-3,4-dihydro-1,2-oxathiin-4-amin-2,2-dioxid [German] [ACD/IUPAC Name]
N,N-Diethyl-5-methyl-6-phenyl-3,4-dihydro-1,2-oxathiin-4-amine 2,2-dioxide [ACD/IUPAC Name]
N,N-Diethyl-N-(5-methyl-2,2-dioxido-6-phenyl-3,4-dihydro-1,2-oxathiin-4-yl)amine
76312-37-3 [RN]
N,N-diethyl-5-methyl-2,2-dioxo-6-phenyl-3,4-dihydrooxathiin-4-amine

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

AIDS129193 [DBID]
AIDS-129193 [DBID]
NSC 335681 [DBID]
NSC335681 [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: 447.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 224.4±28.7 °C
Index of Refraction: 1.569
Molar Refractivity: 80.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 1.92
ACD/KOC (pH 5.5): 23.24
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 32.70
ACD/KOC (pH 7.4): 395.41
Polar Surface Area: 55 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 244.9±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-007  (Modified Grain method)
    Subcooled liquid VP: 7.12E-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):  1134
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1296.8 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 :   1.14E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.347E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -7.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5297
   Biowin2 (Non-Linear Model)     :   0.1666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3136  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1384  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0782
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7650
 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):  0.000949 Pa (7.12E-006 mm Hg)
  Log Koa (Koawin est  ): 9.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00316 
       Octanol/air (Koa) model:  0.00139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.102 
       Mackay model           :  0.202 
       Octanol/air (Koa) model:  0.0999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.0166 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.468E+004
      Log Koc:  4.392 

 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 = 1.166 (BCF = 14.64)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.827E+005  hours   (3.678E+004 days)
    Half-Life from Model Lake :  9.63E+006  hours   (4.012E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       0.00585         0.245        1000       
   Water     20.1            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.143           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

Click to predict properties on the Chemicalize site


Advertisement