ChemSpider 2D Image | (2S)-2-[(1,2-Oxazol-4-ylsulfonyl)amino]-5-oxo-5-[2-(4-pyridinyl)-2,8-diazaspiro[4.5]dec-8-yl]pentanoic acid | C21H27N5O6S

(2S)-2-[(1,2-Oxazol-4-ylsulfonyl)amino]-5-oxo-5-[2-(4-pyridinyl)-2,8-diazaspiro[4.5]dec-8-yl]pentanoic acid

  • Molecular FormulaC21H27N5O6S
  • Average mass477.534 Da
  • Monoisotopic mass477.168213 Da
  • ChemSpider ID8249285

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-[(1,2-Oxazol-4-ylsulfonyl)amino]-5-oxo-5-[2-(4-pyridinyl)-2,8-diazaspiro[4.5]dec-8-yl]pentanoic acid [ACD/IUPAC Name]
(2S)-2-[(1,2-Oxazol-4-ylsulfonyl)amino]-5-oxo-5-[2-(4-pyridinyl)-2,8-diazaspiro[4.5]dec-8-yl]pentansäure [German] [ACD/IUPAC Name]
2,8-Diazaspiro[4.5]decane-8-pentanoic acid, α-[(4-isoxazolylsulfonyl)amino]-δ-oxo-2-(4-pyridinyl)-, (αS)- [ACD/Index Name]
Acide (2S)-2-[(1,2-oxazol-4-ylsulfonyl)amino]-5-oxo-5-[2-(4-pyridinyl)-2,8-diazaspiro[4.5]déc-8-yl]pentanoïque [French] [ACD/IUPAC Name]
(2S)-2-[(1,2-oxazol-4-ylsulfonyl)amino]-5-oxo-5-[2-(pyridin-4-yl)-2,8-diazaspiro[4.5]dec-8-yl]pentanoic acid
(S)-2-(Isoxazole-4-sulfonylamino)-5-oxo-5-(2-pyridin-4-yl-2,8-diaza-spiro[4.5]dec-8-yl)-pentanoic acid
CHEMBL268922
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL268922/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 784.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.7±3.0 kJ/mol
Flash Point: 428.1±35.7 °C
Index of Refraction: 1.646
Molar Refractivity: 117.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 0.19
ACD/LogD (pH 5.5): -1.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 154 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 79.6±5.0 dyne/cm
Molar Volume: 324.1±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) =  0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-015  (Modified Grain method)
    Subcooled liquid VP: 2.87E-012 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):  34.77
       log Kow used: 0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.957E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.17  (KowWin est)
  Log Kaw used:  -22.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2593
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7732  (months      )
   Biowin4 (Primary Survey Model) :   3.2896  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2159
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8396
 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):  3.83E-010 Pa (2.87E-012 mm Hg)
  Log Koa (Koawin est  ): 22.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84E+003 
       Octanol/air (Koa) model:  3.9E+009 
   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 =  94.0876 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.364 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.422E+004
      Log Koc:  4.153 

 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: 0.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.612E+020  hours   (2.338E+019 days)
    Half-Life from Model Lake : 6.122E+021  hours   (2.551E+020 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       1.67e-011       2.73         1000       
   Water     48.4            1.44e+003    1000       
   Soil      51.5            2.88e+003    1000       
   Sediment  0.0955          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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