ChemSpider 2D Image | Aminocaproic acid | C6H13NO2

Aminocaproic acid

  • Molecular FormulaC6H13NO2
  • Average mass131.173 Da
  • Monoisotopic mass131.094635 Da
  • ChemSpider ID548

More details:



Featured data source



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

Aminocaproic acid [INN] [USP] [Wiki]
e-Aminocaproic Acid [USP]
200-469-3 [EINECS]
4-04-00-02695 [Beilstein]
4-04-00-02695 (Beilstein Handbook Reference) [Beilstein]
60-32-2 [RN]
6-amino hexanoic acid
6-Aminocaproic acid
6-Aminohexanoic acid [ACD/IUPAC Name]
6-Aminohexansäure [German] [ACD/IUPAC Name]
More...

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

CHEBI:16586 [DBID]
A2504_SIGMA [DBID]
A7824_SIGMA [DBID]
AI3-14512 [DBID]
AIDS018631 [DBID]
AIDS-018631 [DBID]
bmse000394 [DBID]
BRN 0906872 [DBID]
C02378 [DBID]
CBDivE_004370 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37-60 Alfa Aesar A14719
      36/37/38 Alfa Aesar A14719
      GHS07 Biosynth A-5295
      H315 H319 H335 LKT Labs [A4935]
      H315; H335; H319 Biosynth A-5295
      H315-H319-H335 Alfa Aesar A14719
      None LKT Labs [A4935]
      P261; P305+P351+P338; P304+P340; P302+P352; P312 Biosynth A-5295
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A14719
      R36/37/38 LKT Labs [A4935]
      Warning Alfa Aesar A14719
      Warning Biosynth A-5295
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A14719
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A14719
      Xi LKT Labs [A4935]
    • Target Organs:

      Plasminogen inhibitor TargetMol T0881
    • Drug Status:

      approved BIONET-Key Organics KS-5276
    • Compound Source:

      synthetic Microsource [01500114]
    • Bio Activity:

      6-Aminocaproic acid is an antifibrinolytic agent that acts by inhibiting plasminogen activators which have fibrinolytic properties. MedChem Express
      6-Aminocaproic acid is an antifibrinolytic agent that acts by inhibiting plasminogen activators which have fibrinolytic properties.; Target: Others; 6-aminohexanoic acid is a derivative and analogue of the amino acid lysine, which makes it an effective inhibitor for enzymes that bind that particular residue. MedChem Express HY-B0236
      6-Aminocaproic acid is an antifibrinolytic agent that acts by inhibiting plasminogen activators which have fibrinolytic properties.;Target: 6-aminohexanoic acid is a derivative and analogue of the amino acid lysine, which makes it an effective inhibitor for enzymes that bind that particular residue. Such enzymes include proteolytic enzymes like plasmin, the enzyme responsible for fibrinolysis. Aminocaproic acid is also an intermediate in the polymerization of Nylon-6, where it is formed by ring-opening hydrolysis of caprolactam.Aminocaproic acid is used to treat excessive postoperative bleeding, especially after procedures in which a great amount of bleeding is expected, such as cardiac surgery. Aminocaproic acid can also be used to treat the overdose and/or toxic effects of the thrombolytic pharmacologic agents tissue plasminogen activator and streptokinase [1, 2]. MedChem Express HY-B0236
      Angiogenesis TargetMol T0881
      Others MedChem Express HY-B0236
      Plasminogen activator TargetMol T0881
  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 255.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 54.3±6.0 kJ/mol
Flash Point: 108.4±22.6 °C
Index of Refraction: 1.467
Molar Refractivity: 34.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.11
ACD/LogD (pH 5.5): -3.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 125.9±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) =  -2.62
    Log Kow (Exper. database match) =  -2.95
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-008  (Modified Grain method)
    MP  (exp database):  205 deg C
    Subcooled liquid VP: 2.4E-006 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):  2.56e+005
       log Kow used: -2.95 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.05e+005 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7354e+005 mg/L
    Wat Sol (Exper. database match) =  505000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-010  atm-m3/mole
   Group Method:   2.39E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.016E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.95  (exp database)
  Log Kaw used:  -8.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9116
   Biowin2 (Non-Linear Model)     :   0.9478
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2983  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0873  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7834
   Biowin6 (MITI Non-Linear Model):   0.8502
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3301
 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):  0.00032 Pa (2.4E-006 mm Hg)
  Log Koa (Koawin est  ): 5.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00937 
       Octanol/air (Koa) model:  3.85E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.253 
       Mackay model           :  0.429 
       Octanol/air (Koa) model:  3.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.3048 E-12 cm3/molecule-sec
      Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.441 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.341 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.44
      Log Koc:  1.019 

 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: -2.95 (expkow database)

 Volatilization from Water:
    Henry LC:  2.39E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.806E+007  hours   (1.169E+006 days)
    Half-Life from Model Lake : 3.061E+008  hours   (1.275E+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       0.000907        6.88         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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