ChemSpider 2D Image | (2R,4R)-2-[(1R,2R,3R)-1,2,3,4-Tetrahydroxybutyl]-1,3-thiazolidin-3-ium-4-carboxylate | C8H15NO6S

(2R,4R)-2-[(1R,2R,3R)-1,2,3,4-Tetrahydroxybutyl]-1,3-thiazolidin-3-ium-4-carboxylate

  • Molecular FormulaC8H15NO6S
  • Average mass253.273 Da
  • Monoisotopic mass253.062012 Da
  • ChemSpider ID5604921

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,4R)-2-[(1R,2R,3R)-1,2,3,4-Tetrahydroxybutyl]-1,3-thiazolidin-3-ium-4-carboxylat [German] [ACD/IUPAC Name]
(2R,4R)-2-[(1R,2R,3R)-1,2,3,4-Tetrahydroxybutyl]-1,3-thiazolidin-3-ium-4-carboxylate [ACD/IUPAC Name]
(2R,4R)-2-[(1R,2R,3R)-1,2,3,4-Tétrahydroxybutyl]-1,3-thiazolidin-3-ium-4-carboxylate [French] [ACD/IUPAC Name]
Thiazolidinium, 4-carboxy-2-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]-, inner salt, (2R,4R)- [ACD/Index Name]

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

ZINC04530264 [DBID]

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

Density:
Boiling Point: 654.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.4±6.0 kJ/mol
Flash Point: 349.5±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -1.73
ACD/LogD (pH 5.5): -4.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 163 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.62E-015  (Modified Grain method)
    Subcooled liquid VP: 1.41E-011 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):  3.202e+004
       log Kow used: -2.60 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.001E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.60  (KowWin est)
  Log Kaw used:  -14.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4884
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6684  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4290  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7597
   Biowin6 (MITI Non-Linear Model):   0.5470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2185
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.88E-009 Pa (1.41E-011 mm Hg)
  Log Koa (Koawin est  ): 12.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+003 
       Octanol/air (Koa) model:  0.499 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.7863 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  10
      Log Koc:  1.000 

 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: -2.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.085E+013  hours   (1.286E+012 days)
    Half-Life from Model Lake : 3.366E+014  hours   (1.402E+013 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       0.00016         1.13         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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