ChemSpider 2D Image | (1E)-3-{[(1R)-1-Carboxy-2-sulfanylethyl]amino}-2-diazonio-1-ethoxy-3-oxo-1-propen-1-olate | C8H11N3O5S

(1E)-3-{[(1R)-1-Carboxy-2-sulfanylethyl]amino}-2-diazonio-1-ethoxy-3-oxo-1-propen-1-olate

  • Molecular FormulaC8H11N3O5S
  • Average mass261.255 Da
  • Monoisotopic mass261.041931 Da
  • ChemSpider ID4590879

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1E)-3-{[(1R)-1-Carboxy-2-sulfanylethyl]amino}-2-diazonio-1-ethoxy-3-oxo-1-propen-1-olat [German] [ACD/IUPAC Name]
(1E)-3-{[(1R)-1-Carboxy-2-sulfanylethyl]amino}-2-diazonio-1-ethoxy-3-oxo-1-propen-1-olate [ACD/IUPAC Name]
(1E)-3-{[(1R)-1-Carboxy-2-sulfanyléthyl]amino}-2-diazonio-1-éthoxy-3-oxo-1-propén-1-olate [French] [ACD/IUPAC Name]
1-Propene-2-diazonium, 3-[[(1R)-1-carboxy-2-mercaptoethyl]amino]-1-ethoxy-1-hydroxy-3-oxo-, inner salt, (1E)- [ACD/Index Name]
63439-38-3 [RN]
L-Cysteine, N-(2-diazo-3-ethoxy-1,3-dioxopropyl)- [ACD/Index Name]
N-(1-Carboxy-2-thiolethyl)diazomalonamic ethyl ester
N(2)SH

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 166 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  333.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.75E-020  (Modified Grain method)
    Subcooled liquid VP: 3.1E-016 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):  6160
       log Kow used: -0.93 (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:
       Diazoniums-acid
       Thiols(mercaptans)-acid
       Vinyl/Allyl Ethers-acid
       Acrylamides-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.462E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.93  (KowWin est)
  Log Kaw used:  -15.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8707
   Biowin2 (Non-Linear Model)     :   0.8049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1057  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2233  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4749
   Biowin6 (MITI Non-Linear Model):   0.2012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1234
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.13E-014 Pa (3.1E-016 mm Hg)
  Log Koa (Koawin est  ): 14.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26E+007 
       Octanol/air (Koa) model:  173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.1618 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.408 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.33E+014  hours   (9.707E+012 days)
    Half-Life from Model Lake : 2.541E+015  hours   (1.059E+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       0.21            2.58         1000       
   Water     44              360          1000       
   Soil      55.7            720          1000       
   Sediment  0.0805          3.24e+003    0          
     Persistence Time: 415 hr

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