ChemSpider 2D Image | Apratastat | C17H22N2O6S2

Apratastat

  • Molecular FormulaC17H22N2O6S2
  • Average mass414.496 Da
  • Monoisotopic mass414.091919 Da
  • ChemSpider ID9627567

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-N-Hydroxy-4-({4-[(4-hydroxy-2-butin-1-yl)oxy]phenyl}sulfonyl)-2,2-dimethyl-3-thiomorpholincarboxamid [German] [ACD/IUPAC Name]
(3S)-N-Hydroxy-4-({4-[(4-hydroxy-2-butyn-1-yl)oxy]phenyl}sulfonyl)-2,2-dimethyl-3-thiomorpholinecarboxamide [ACD/IUPAC Name]
(3S)-N-Hydroxy-4-({4-[(4-hydroxy-2-butyn-1-yl)oxy]phényl}sulfonyl)-2,2-diméthyl-3-thiomorpholinecarboxamide [French] [ACD/IUPAC Name]
(3S)-N-hydroxy-4-({4-[(4-hydroxybut-2-yn-1-yl)oxy]phenyl}sulfonyl)-2,2-dimethylthiomorpholine-3-carboxamide
(3S)-N-hydroxy-4-[[4-[(4-hydroxy-2-butyn-1-yl)oxy]phenyl]sulfonyl]-2,2-dimethyl-3-Thiomorpholinecarboxamide
(3S)-N-Hydroxy-4-[[4-[(4-hydroxy-2-butynyl)oxy]phenyl]sulfonyl]-2,2-dimethyl-3-thiomorpholinecarboxamide
287405-51-0 [RN]
3-Thiomorpholinecarboxamide, N-hydroxy-4-[[4-[(4-hydroxy-2-butyn-1-yl)oxy]phenyl]sulfonyl]-2,2-dimethyl-, (3S)- [ACD/Index Name]
Apratastat [USAN]
MFCD13152357 [MDL number]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.607
Molar Refractivity: 102.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 4.88
ACD/KOC (pH 5.5): 108.19
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 4.81
ACD/KOC (pH 7.4): 106.69
Polar Surface Area: 150 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 298.1±3.0 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) =  -0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-018  (Modified Grain method)
    Subcooled liquid VP: 8.21E-016 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):  286.4
       log Kow used: -0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29987 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alcohols
       Propargyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.209E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.43  (KowWin est)
  Log Kaw used:  -20.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6569
   Biowin2 (Non-Linear Model)     :   0.2254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1729  (months      )
   Biowin4 (Primary Survey Model) :   3.3029  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0874
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1232
 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):  1.09E-013 Pa (8.21E-016 mm Hg)
  Log Koa (Koawin est  ): 20.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74E+007 
       Octanol/air (Koa) model:  5.2E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.5270 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.518 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   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    :  1875
      Log Koc:  3.273 

 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: -0.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.779E+019  hours   (1.158E+018 days)
    Half-Life from Model Lake : 3.031E+020  hours   (1.263E+019 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       1.1e-006        3.03         1000       
   Water     49.2            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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