ChemSpider 2D Image | N,N-Diethyl-3-{[3-(hydroxymethyl)-1-piperidinyl]methyl}-2-thioxo-2,3-dihydro-1,3-benzoxazole-5-sulfonamide | C18H27N3O4S2

N,N-Diethyl-3-{[3-(hydroxymethyl)-1-piperidinyl]methyl}-2-thioxo-2,3-dihydro-1,3-benzoxazole-5-sulfonamide

  • Molecular FormulaC18H27N3O4S2
  • Average mass413.555 Da
  • Monoisotopic mass413.144287 Da
  • ChemSpider ID3356775

More details:

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

5-Benzoxazolesulfonamide, N,N-diethyl-2,3-dihydro-3-[[3-(hydroxymethyl)-1-piperidinyl]methyl]-2-thioxo- [ACD/Index Name]
N,N-Diethyl-3-{[3-(hydroxymethyl)-1-piperidinyl]methyl}-2-thioxo-2,3-dihydro-1,3-benzoxazol-5-sulfonamid [German] [ACD/IUPAC Name]
N,N-Diethyl-3-{[3-(hydroxymethyl)-1-piperidinyl]methyl}-2-thioxo-2,3-dihydro-1,3-benzoxazole-5-sulfonamide [ACD/IUPAC Name]
N,N-Diéthyl-3-{[3-(hydroxyméthyl)-1-pipéridinyl]méthyl}-2-thioxo-2,3-dihydro-1,3-benzoxazole-5-sulfonamide [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 558.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 291.5±32.9 °C
Index of Refraction: 1.659
Molar Refractivity: 109.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.66
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 13.23
ACD/KOC (pH 7.4): 202.80
Polar Surface Area: 114 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 72.2±5.0 dyne/cm
Molar Volume: 295.9±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-015  (Modified Grain method)
    Subcooled liquid VP: 4.73E-013 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):  56.41
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4793 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.553E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -11.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5837
   Biowin2 (Non-Linear Model)     :   0.0493
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1437  (months      )
   Biowin4 (Primary Survey Model) :   3.2862  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1769
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8224
 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):  6.31E-011 Pa (4.73E-013 mm Hg)
  Log Koa (Koawin est  ): 13.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.76E+004 
       Octanol/air (Koa) model:  3.96 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 461.7192 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.679 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.685000 E-17 cm3/molecule-sec
      Half-Life =     0.680 Days (at 7E11 mol/cm3)
      Half-Life =     16.323 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.94
      Log Koc:  1.612 

 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 = 0.788 (BCF = 6.14)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.23E+009  hours   (3.846E+008 days)
    Half-Life from Model Lake : 1.007E+011  hours   (4.195E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.0232          0.538        1000       
   Water     31.1            1.44e+003    1000       
   Soil      68.7            2.88e+003    1000       
   Sediment  0.113           1.3e+004     0          
     Persistence Time: 1.08e+003 hr

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