ChemSpider 2D Image | Diethyl L-cystinate | C10H20N2O4S2

Diethyl L-cystinate

  • Molecular FormulaC10H20N2O4S2
  • Average mass296.407 Da
  • Monoisotopic mass296.086456 Da
  • ChemSpider ID5361173
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

583-89-1 [RN]
Diethyl L-cystinate [ACD/IUPAC Name]
Diethyl-L-cystinat [German] [ACD/IUPAC Name]
L-Cystinate de diéthyle [French] [ACD/IUPAC Name]
L-Cystine, diethyl ester [ACD/Index Name]
(2R,2'R)-Diethyl 3,3'-disulfanediylbis(2-aminopropanoate)
[583-89-1]
Cystine diethyl ester
cystinediethylester
ETHYL (2R)-2-AMINO-3-{[(2R)-2-AMINO-3-ETHOXY-3-OXOPROPYL]DISULFANYL}PROPANOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

372Z51T1CN [DBID]
UNII:372Z51T1CN [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 401.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 196.7±28.7 °C
Index of Refraction: 1.546
Molar Refractivity: 74.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.55
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.17
ACD/KOC (pH 7.4): 139.28
Polar Surface Area: 155 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 236.6±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) =  -0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-005  (Modified Grain method)
    Subcooled liquid VP: 4.91E-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):  1.834e+005
       log Kow used: -0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8075e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.00E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.169E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.17  (KowWin est)
  Log Kaw used:  -11.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2625
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8735  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9646  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6815
   Biowin6 (MITI Non-Linear Model):   0.4624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1475
 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):  0.00655 Pa (4.91E-005 mm Hg)
  Log Koa (Koawin est  ): 11.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000458 
       Octanol/air (Koa) model:  0.0451 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0163 
       Mackay model           :  0.0354 
       Octanol/air (Koa) model:  0.783 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 302.0038 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.500 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0258 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  194.6
      Log Koc:  2.289 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.742E-002  L/mol-sec
  Kb Half-Life at pH 8:      91.760  days   
  Kb Half-Life at pH 7:       2.512  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.17 (estimated)

 Volatilization from Water:
    Henry LC:  9E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.12E+010  hours   (4.667E+008 days)
    Half-Life from Model Lake : 1.222E+011  hours   (5.091E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.15e-006       0.85         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr




                    

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