ChemSpider 2D Image | cystathionine | C7H14N2O4S

cystathionine

  • Molecular FormulaC7H14N2O4S
  • Average mass222.262 Da
  • Monoisotopic mass222.067429 Da
  • ChemSpider ID811

More details:






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

208-613-7 [EINECS]
2-Amino-4-[(2-amino-2-carboxyethyl)sulfanyl]butansäure [German]
535-34-2 [RN]
Acide 2-amino-4-[(2-amino-2-carboxyéthyl)sulfanyl]butanoïque [French]
Allocystathionine
cystathionine [Wiki]
Cystathionine, L-
DL,DL-allo-Cystathionine
Homocysteine, S-(2-amino-2-carboxyethyl)- [ACD/Index Name]
MFCD00136759 [MDL number]
More...

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

222.0674276 [DBID]
375YFJ481O [DBID]
C00542 [DBID]
C02291 [DBID]
C3633_SIGMA [DBID]
CHEBI:17755 [DBID]
NSC118379 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 481.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±6.0 kJ/mol
    Flash Point: 244.7±28.7 °C
    Index of Refraction: 1.592
    Molar Refractivity: 52.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 6
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: -0.13
    ACD/LogD (pH 5.5): -3.54
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.57
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 152 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 75.3±3.0 dyne/cm
    Molar Volume: 155.4±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) =  -4.80
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  439.58  (Adapted Stein & Brown method)
        Melting Pt (deg C):  298.13  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.34E-010  (Modified Grain method)
        MP  (exp database):  312 dec deg C
        Subcooled liquid VP: 8.9E-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):  1e+006
           log Kow used: -4.80 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.28E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.562E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -4.80  (KowWin est)
      Log Kaw used:  -16.757  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.957
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0948
       Biowin2 (Non-Linear Model)     :   0.9664
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.4861  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.3848  (hours-days  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5267
       Biowin6 (MITI Non-Linear Model):   0.2494
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.3105
     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):  0.000119 Pa (8.9E-007 mm Hg)
      Log Koa (Koawin est  ): 11.957
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0253 
           Octanol/air (Koa) model:  0.222 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.477 
           Mackay model           :  0.669 
           Octanol/air (Koa) model:  0.947 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  97.3621 E-12 cm3/molecule-sec
          Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.318 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.573 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  112.7
          Log Koc:  2.052 
    
     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: -4.80 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.28E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.039E+015  hours   (8.497E+013 days)
        Half-Life from Model Lake : 2.225E+016  hours   (9.27E+014 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       6.57e-011       2.64         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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