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


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Featured data source



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

1197-18-8 [RN]
2060
214-818-2 [EINECS]
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]
Cyclohexanecarboxylic acid, 4- (aminomethyl)-, trans-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RP 18429 [DBID]
08455_FLUKA [DBID]
857653_ALDRICH [DBID]

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

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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