ChemSpider 2D Image | SQ-26992 | C13H19N5O9S2

SQ-26992

  • Molecular FormulaC13H19N5O9S2
  • Average mass453.448 Da
  • Monoisotopic mass453.062408 Da
  • ChemSpider ID4589526

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3S)-2-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-{[(2-carboxy-2-propanyl)oxy]imino}acetyl]amino}-3-(sulfoamino)butanoic acid [ACD/IUPAC Name]
(2S,3S)-2-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-{[(2-carboxy-2-propanyl)oxy]imino}acetyl]amino}-3-(sulfoamino)butansäure [German] [ACD/IUPAC Name]
7O397SYG7R
87500-74-1 [RN]
Acide (2S,3S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxy-2-propanyl)oxy]imino}acétyl]amino}-3-(sulfoamino)butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2-[[(2Z)-2-(2-amino-4-thiazolyl)-2-[(1-carboxy-1-methylethoxy)imino]-1-oxoethyl]amino]-3-(sulfoamino)-, (2S,3S)- [ACD/Index Name]
SQ-26992
(2S,3S)-2-((Z)-2-(((2-carboxypropan-2-yl)oxy)imino)-2-(2-imino-2,3-dihydrothiazol-4-yl)acetamido)-3-(sulfoamino)butanoic acid
(2S,3S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydroxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-(sulfoamino)butanoic acid
(2S,3S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydroxy-2-methyl-1-oxo-propan-2-yl)oxyimino-ethanoyl]amino]-3-(sulfoamino)butanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SQ 26992 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.690
    Molar Refractivity: 98.1±0.5 cm3
    #H bond acceptors: 14
    #H bond donors: 7
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 2
    ACD/LogP: 1.24
    ACD/LogD (pH 5.5): -6.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -6.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 267 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 78.5±7.0 dyne/cm
    Molar Volume: 256.6±7.0 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) =  -3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  750.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.87E-022  (Modified Grain method)
    Subcooled liquid VP: 2.19E-018 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):  509.3
       log Kow used: -3.36 (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:
       Aliphatic Amines-acid
       Aromatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.90E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.219E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.36  (KowWin est)
  Log Kaw used:  -28.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4695
   Biowin2 (Non-Linear Model)     :   0.0438
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5250  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9083  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3299
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6361
 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):  2.92E-016 Pa (2.19E-018 mm Hg)
  Log Koa (Koawin est  ): 25.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+010 
       Octanol/air (Koa) model:  4.45E+012 
   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 =  41.7643 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.073 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    :  1320
      Log Koc:  3.121 

 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: -3.36 (estimated)

 Volatilization from Water:
    Henry LC:  5.9E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.113E+027  hours   (8.805E+025 days)
    Half-Life from Model Lake : 2.305E+028  hours   (9.605E+026 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       9.23e-012       6.15         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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