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Search term: 6027-13-0 (Found by approved synonym)

ChemSpider 2D Image | L-Homocysteine | C4H9NO2S

L-Homocysteine

  • Molecular FormulaC4H9NO2S
  • Average mass135.185 Da
  • Monoisotopic mass135.035400 Da
  • ChemSpider ID82666
  • defined stereocentres - 1 of 1 defined stereocentres


More details:



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

L-Homocysteine [ACD/Index Name] [ACD/IUPAC Name]
(2S)-2-amino-4-sulfanylbutanoic acid
(S)-2-amino-4-mercapto-Butanoic acid
(S)-2-Amino-4-mercaptobutanoic acid
(S)-2-Amino-4-mercaptobutyric acid
(S)-homocysteine
227-891-0 [EINECS]
6027-13-0 [RN]
Homocysteine [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Homocysteine, L-
More...

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

0LVT1QZ0BA [DBID]
C00155 [DBID]
CHEBI:17588 [DBID]
H-2800 [DBID]
NSC 118376 [DBID]
NSC 43117 [DBID]
USAF B-12 [DBID]
ZINC00895077 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white powder Oxford University Chemical Safety Data (No longer updated) More details
      white to slightly beige solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-MUS LD50 500 mg kg-1, IVN-MUS LD50 770 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
      Organic Compound; Amine; Metabolite; Uremic Toxin; Natural Compound Toxin, Toxin-Target Database T3D4161
    • Safety:

      GHS07 Biosynth H-2800
      H315; H319; H335 Biosynth H-2800
      Minimize contact. Oxford University Chemical Safety Data (No longer updated) More details
      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
      P261; P280; P312; P302+P352; P304+P340; P305+P351+P338 Biosynth H-2800
      Warning Biosynth H-2800
    • Chemical Class:

      An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of <stereo>L</stereo>-homocysteine; major species at pH 7.3. ChEBI CHEBI:17588, CHEBI:58199
      Homocysteine with <stereo>L</stereo> configuration. ChEBI CHEBI:17588, CHEBI:58199

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

Density: 1.3±0.1 g/cm3
Boiling Point: 299.7±35.0 °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: 135.0±25.9 °C
Index of Refraction: 1.538
Molar Refractivity: 33.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.22
ACD/LogD (pH 5.5): -2.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 102 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 107.3±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) =  -2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-007  (Modified Grain method)
    MP  (exp database):  232.5 deg C
    Subcooled liquid VP: 7.53E-005 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):  1.136e+005
       log Kow used: -2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48863 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.889E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.56  (KowWin est)
  Log Kaw used:  -8.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9097
   Biowin2 (Non-Linear Model)     :   0.9449
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2895  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0816  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5726
   Biowin6 (MITI Non-Linear Model):   0.5578
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0863
 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):  0.01 Pa (7.53E-005 mm Hg)
  Log Koa (Koawin est  ): 5.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000299 
       Octanol/air (Koa) model:  2.36E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0107 
       Mackay model           :  0.0233 
       Octanol/air (Koa) model:  1.88E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.0376 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.017 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.073
      Log Koc:  0.705 

 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: -2.56 (estimated)

 Volatilization from Water:
    Henry LC:  7.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.683E+006  hours   (4.035E+005 days)
    Half-Life from Model Lake : 1.056E+008  hours   (4.401E+006 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       0.00254         3.17         1000       
   Water     34.5            208          1000       
   Soil      65.4            416          1000       
   Sediment  0.0597          1.87e+003    0          
     Persistence Time: 386 hr




                    

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