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ChemSpider 2D Image | tranexamic acid | C8H15NO2

tranexamic acid

  • Molecular FormulaC8H15NO2
  • Average mass157.210 Da
  • Monoisotopic mass157.110275 Da
  • ChemSpider ID10482000

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

1197-18-8 [RN]
214-818-2 [EINECS]
2207452 [Beilstein]
4-(Aminomethyl)cyclohexanecarboxylic acid (trans-)
6T84R30KC1
acide tranexamique [French] [INN]
Acide trans-4-(aminométhyl)cyclohexanecarboxylique [French] [ACD/IUPAC Name]
acido tranexamico [Spanish] [INN]
ácido tranexámico [Spanish] [INN]
acidum tranexamicum [Latin] [INN]
More...

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

2060 [DBID]
RP 18429 [DBID]
08455_FLUKA [DBID]
857653_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar B21742
      36/37/38 Alfa Aesar B21742
      B02AA02 Wikidata Q418666
      H315-H319-H335 Alfa Aesar B21742
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B21742
      Warning Alfa Aesar B21742

    • Bio Activity:

      Others MedChem Express HY-B0149
      Tranexamic acid (Transamin) is an antifibrinolytic for blocking lysine-binding sites of plasmin and elastase-derived plasminogen fragments with IC50 of 5 mM. MedChem Express http://www.medchemexpress.com/Adenine.html, HY-B0149
      Tranexamic acid (Transamin) is an antifibrinolytic for blocking lysine-binding sites of plasmin and elastase-derived plasminogen fragments with IC50 of 5 mM. ;Target: ;Tranexamic acid is a synthetic derivative of the amino acid lysine. Tranexamic acid is frequently used in surgeries with high risk of blood loss such as cardiac, liver, vascular and large orthopedic procedures. Its oral form is now being evaluated for use in outpatient conditions involving heavy bleeding.;Toxicity/Adverse event: Rare in general, including gastrointestinal effects, dizziness, fatigue, headache, and hypersensitivity reactions. Use of tranexamic acid has a potential risk of thrombosis. MedChem Express HY-B0149

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

Density: 1.1±0.1 g/cm3
Boiling Point: 300.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 59.4±6.0 kJ/mol
Flash Point: 135.4±20.4 °C
Index of Refraction: 1.497
Molar Refractivity: 42.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.31
ACD/LogD (pH 5.5): -2.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 143.4±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) =  -1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-010  (Modified Grain method)
    MP  (exp database):  >300 deg C
    Subcooled liquid VP: 5.8E-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):  2.5e+004
       log Kow used: -1.90 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.67e+005 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7282e+005 mg/L
    Wat Sol (Exper. database match) =  167000.00
       Exper. Ref:  MERCK INDEX (1996)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-010  atm-m3/mole
   Group Method:   1.02E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.187E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.90  (KowWin est)
  Log Kaw used:  -8.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8992
   Biowin2 (Non-Linear Model)     :   0.9262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2408  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0498  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6121
   Biowin6 (MITI Non-Linear Model):   0.4885
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8250
 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):  7.73E-005 Pa (5.8E-007 mm Hg)
  Log Koa (Koawin est  ): 6.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0388 
       Octanol/air (Koa) model:  5.56E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.584 
       Mackay model           :  0.756 
       Octanol/air (Koa) model:  4.45E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6676 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.67 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.07
      Log Koc:  1.532 

 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: -1.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.197E+007  hours   (2.999E+006 days)
    Half-Life from Model Lake : 7.851E+008  hours   (3.271E+007 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       0.00107         5.88         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 578 hr

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