ChemSpider 2D Image | (S)-timonacic | C4H7NO2S

(S)-timonacic

  • Molecular FormulaC4H7NO2S
  • Average mass133.169 Da
  • Monoisotopic mass133.019745 Da
  • ChemSpider ID171593

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-1,3-Thiazolidin-4-carbonsäure [German] [ACD/IUPAC Name]
(4S)-1,3-Thiazolidine-4-carboxylic acid [ACD/IUPAC Name]
(4S)-4-Thiazolidinecarboxylic acid
(S)-4-Thiazolidinecarboxylic acid
(S)-Thiazolidine-4-carboxylic acid
(S)-timonacic
256-240-3 [EINECS]
45521-09-3 [RN]
4-Thiazolidinecarboxylic acid, (4S)- [ACD/Index Name]
4-Thiazolidinecarboxylic acid, (S)-
More...

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

5VQB2231Z8 [DBID]
88400_FLUKA [DBID]
CCRIS 3646 [DBID]
MFCD00005212 [DBID]
T0631_SIGMA [DBID]
T27502_ALDRICH [DBID]
UNII:5VQB2231Z8 [DBID]
ZINC00967474 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 350.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 65.4±6.0 kJ/mol
Flash Point: 165.7±26.5 °C
Index of Refraction: 1.566
Molar Refractivity: 31.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.39
ACD/LogD (pH 5.5): -2.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 96.5±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) =  -3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-006  (Modified Grain method)
    MP  (exp database):  196.5 deg C
    Subcooled liquid VP: 6.6E-005 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):  3.008e+005
       log Kow used: -3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5715e+005 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 :   5.43E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.000E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.04  (KowWin est)
  Log Kaw used:  -6.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9107
   Biowin2 (Non-Linear Model)     :   0.9464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2939  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0845  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5823
   Biowin6 (MITI Non-Linear Model):   0.4688
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9996
 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):  0.0088 Pa (6.6E-005 mm Hg)
  Log Koa (Koawin est  ): 3.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000341 
       Octanol/air (Koa) model:  1.01E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0122 
       Mackay model           :  0.0265 
       Octanol/air (Koa) model:  8.07E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.9684 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.027 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.435
      Log Koc:  0.647 

 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: -3.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.244E+005  hours   (5185 days)
    Half-Life from Model Lake : 1.358E+006  hours   (5.656E+004 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       0.131           2.05         1000       
   Water     37.3            208          1000       
   Soil      62.5            416          1000       
   Sediment  0.0646          1.87e+003    0          
     Persistence Time: 321 hr

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