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ChemSpider 2D Image | D-Homocysteine | C4H9NO2S

D-Homocysteine

  • Molecular FormulaC4H9NO2S
  • Average mass135.185 Da
  • Monoisotopic mass135.035400 Da
  • ChemSpider ID118632
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

6027-14-1 [RN]
D-Homocystein [German] [ACD/IUPAC Name]
D-Homocysteine [ACD/Index Name] [ACD/IUPAC Name]
D-Homocystéine [French] [ACD/IUPAC Name]
(2S)-2-amino-4-mercaptobutanoic acid
(2S)-2-amino-4-mercapto-butyric acid
(2S)-2-amino-4-sulfanylbutanoic acid
(2S)-2-amino-4-sulfanyl-butanoic acid
[6027-14-1]
207-222-9 [EINECS]
More...

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

X729OQK9H3 [DBID]
C00155 [DBID]
CHEBI:17588 [DBID]
NSC 118376 [DBID]
NSC 43117 [DBID]
UNII:X729OQK9H3 [DBID]
UNII-X729OQK9H3 [DBID]
ZINC00895703 [DBID]

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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