ChemSpider 2D Image | Isopropyl beta-D-1-thiogalactopyranoside | C9H18O5S

Isopropyl β-D-1-thiogalactopyranoside

  • Molecular FormulaC9H18O5S
  • Average mass238.301 Da
  • Monoisotopic mass238.087494 Da
  • ChemSpider ID571154
  • defined stereocentres - 5 of 5 defined stereocentres


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

1-(Isopropylthio)-β-Galactopyranside
1-Methylethyl 1-thio-β-D-galactopyranoside
1-Thio-β-D-galactopyranoside d'isopropyle [French] [ACD/IUPAC Name]
206-703-0 [EINECS]
367-93-1 [RN]
IPTG
isopropyl ?-D-thiogalactopyranoside
Isopropyl 1-thio-b-D-galactopyranoside
Isopropyl 1-thio-β-D-galactopyranoside [ACD/IUPAC Name]
Isopropyl β-D-1-thiogalactopyranoside [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:61448 [DBID]
CCRIS 4693 [DBID]
ZINC04261913 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B21149
      IRRITANT Matrix Scientific 094660
    • Chemical Class:

      An <element>S</element>-glycosyl compound consisting of <stereo>beta</stereo>-<stereo>D</stereo>-1-thiogalactose having an isopropyl group attached to the anomeric sulfur. ChEBI CHEBI:61448
    • Bio Activity:

      Biochemical assay reagents MedChem Express HY-15921
      Biochemical Reagent MedChem Express HY-15921
      Biochemical Reagent; MedChem Express HY-15921
      Biochemicals and Molecular Biology Tocris Bioscience 5509
      IPTG(Isopropyl ?-D-thiogalactoside) is a molecular mimic of allolactose, a lactose metabolite that triggers transcription of the lac operon, and it is therefore used to induce protein expression where the gene is under the control of the lac operator. MedChem Express HY-15921
      Reagents Tocris Bioscience 5509
      Used in cloning procedures with X-GAL Tocris Bioscience 5509
      Used in combination with X-GAL in cloning procedures requiring expression of ?-galactosidase activity. Non-metabolizable analog of galactose. Tocris Bioscience 5509
      Used in combination with X-GAL in cloning procedures requiring expression of beta-galactosidase activity. Non-metabolizable analog of galactose. Tocris Bioscience 5509
      Used in combination with X-GAL in cloning procedures requiring expression of beta-galactosidase activity. Non-metabolizable analog of galactose. This product has <0.1% dioxane content. Tocris Bioscience 5509

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

Density: 1.4±0.1 g/cm3
Boiling Point: 438.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±6.0 kJ/mol
Flash Point: 218.9±28.7 °C
Index of Refraction: 1.578
Molar Refractivity: 57.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.01
ACD/LogD (pH 5.5): -1.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.12
ACD/LogD (pH 7.4): -1.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.12
Polar Surface Area: 115 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 64.0±5.0 dyne/cm
Molar Volume: 173.1±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) =  -1.25
    Log Kow (Exper. database match) =  -1.26
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-009  (Modified Grain method)
    MP  (exp database):  121 deg C
    Subcooled liquid VP: 2.83E-008 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):  3.268e+005
       log Kow used: -1.26 (expkow database)
       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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.022E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.26  (exp database)
  Log Kaw used:  -12.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9217
   Biowin2 (Non-Linear Model)     :   0.6607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3038  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0120  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7110
   Biowin6 (MITI Non-Linear Model):   0.3267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0081
 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):  3.77E-006 Pa (2.83E-008 mm Hg)
  Log Koa (Koawin est  ): 11.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.795 
       Octanol/air (Koa) model:  0.0659 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.841 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.0043 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.698 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.975 (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: -1.26 (expkow database)

 Volatilization from Water:
    Henry LC:  5E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.808E+011  hours   (7.532E+009 days)
    Half-Life from Model Lake : 1.972E+012  hours   (8.216E+010 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       3.33e-006       1.4          1000       
   Water     34.4            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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