ChemSpider 2D Image | tiprotimod | C10H13NO4S2

tiprotimod

  • Molecular FormulaC10H13NO4S2
  • Average mass275.345 Da
  • Monoisotopic mass275.028595 Da
  • ChemSpider ID59299

More details:

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

105523-37-3 [RN]
4-{[5-(Carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}butanoic acid [ACD/IUPAC Name]
4-{[5-(Carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}butansäure [German] [ACD/IUPAC Name]
5-Thiazoleacetic acid, 2-[(3-carboxypropyl)thio]-4-methyl- [ACD/Index Name]
Acide 4-{[5-(carboxyméthyl)-4-méthyl-1,3-thiazol-2-yl]sulfanyl}butanoïque [French] [ACD/IUPAC Name]
FZ7ZH245CO
tiprotimod [INN]
tiprotimod [French] [INN]
tiprotimod [Spanish] [INN]
Tiprotimodum [Latin] [INN]
More...

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

6059 [DBID]
AIDS000672 [DBID]
AIDS-000672 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 538.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 279.5±32.9 °C
Index of Refraction: 1.615
Molar Refractivity: 66.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): -0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 141 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 73.7±5.0 dyne/cm
Molar Volume: 190.3±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.18E-009  (Modified Grain method)
    Subcooled liquid VP: 3.95E-007 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):  1551
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  614.36 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 :   1.33E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.677E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -15.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8712
   Biowin2 (Non-Linear Model)     :   0.8234
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1702  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0846  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3893
   Biowin6 (MITI Non-Linear Model):   0.1567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7940
 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):  5.27E-005 Pa (3.95E-007 mm Hg)
  Log Koa (Koawin est  ): 16.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.057 
       Octanol/air (Koa) model:  2.16E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.673 
       Mackay model           :  0.82 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5120 E-12 cm3/molecule-sec
      Half-Life =     0.737 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.746 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1314
      Log Koc:  3.119 

 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: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.305E+013  hours   (3.044E+012 days)
    Half-Life from Model Lake : 7.969E+014  hours   (3.32E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       1.04e-009       17.7         1000       
   Water     26.7            360          1000       
   Soil      73.2            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 673 hr

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