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Search term: MF = 'C_{10}H_{17}N_{3}O_{5}S'
ChemSpider 2D Image | (2S)-2-({[(4R)-2-Oxo-1,3-thiazolidin-4-yl]carbonyl}amino)hexyl nitrate | C10H17N3O5S

(2S)-2-({[(4R)-2-Oxo-1,3-thiazolidin-4-yl]carbonyl}amino)hexyl nitrate

  • Molecular FormulaC10H17N3O5S
  • Average mass291.324 Da
  • Monoisotopic mass291.088898 Da
  • ChemSpider ID8054790

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-2-({[(4R)-2-Oxo-1,3-thiazolidin-4-yl]carbonyl}amino)hexyl nitrate [ACD/IUPAC Name]
(2S)-2-({[(4R)-2-Oxo-1,3-thiazolidin-4-yl]carbonyl}amino)hexylnitrat [German] [ACD/IUPAC Name]
4-Thiazolidinecarboxamide, N-[(1S)-1-[(nitrooxy)methyl]pentyl]-2-oxo-, (4R)- [ACD/Index Name]
Nitrate de (2S)-2-({[(4R)-2-oxo-1,3-thiazolidin-4-yl]carbonyl}amino)hexyle [French] [ACD/IUPAC Name]
(R)-2-Oxo-thiazolidine-4-carboxylic acid ((S)-1-nitrooxymethyl-pentyl)-amide

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.533
Molar Refractivity: 69.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.79
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 4.06
ACD/KOC (pH 5.5): 94.95
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 4.06
ACD/KOC (pH 7.4): 94.92
Polar Surface Area: 139 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 222.8±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-010  (Modified Grain method)
    Subcooled liquid VP: 2.49E-008 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):  2161
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19422 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.77E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.364E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -8.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0070
   Biowin2 (Non-Linear Model)     :   0.9881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7528  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0956  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1082
   Biowin6 (MITI Non-Linear Model):   0.0555
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2715
 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):  3.32E-006 Pa (2.49E-008 mm Hg)
  Log Koa (Koawin est  ): 9.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  0.000596 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.0455 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6591 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.930 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  413.3
      Log Koc:  2.616 

 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: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  8.77E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.139E+007  hours   (4.748E+005 days)
    Half-Life from Model Lake : 1.243E+008  hours   (5.179E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0867          7.86         1000       
   Water     35.8            360          1000       
   Soil      64              720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 572 hr

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