ChemSpider 2D Image | S-[(2,5,6-Trimethyl-1,7-dioxo-1H,7H-pyrazolo[1,2-a]pyrazol-3-yl)methyl]-L-cysteine | C13H17N3O4S

S-[(2,5,6-Trimethyl-1,7-dioxo-1H,7H-pyrazolo[1,2-a]pyrazol-3-yl)methyl]-L-cysteine

  • Molecular FormulaC13H17N3O4S
  • Average mass311.357 Da
  • Monoisotopic mass311.093964 Da
  • ChemSpider ID121016

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Cysteine, S-[(2,5,6-trimethyl-1,7-dioxo-1H,7H-pyrazolo[1,2-a]pyrazol-3-yl)methyl]- [ACD/Index Name]
S-[(2,5,6-Trimethyl-1,7-dioxo-1H,7H-pyrazolo[1,2-a]pyrazol-3-yl)methyl]-L-cystein [German] [ACD/IUPAC Name]
S-[(2,5,6-Trimethyl-1,7-dioxo-1H,7H-pyrazolo[1,2-a]pyrazol-3-yl)methyl]-L-cysteine [ACD/IUPAC Name]
S-[(2,5,6-Triméthyl-1,7-dioxo-1H,7H-pyrazolo[1,2-a]pyrazol-3-yl)méthyl]-L-cystéine [French] [ACD/IUPAC Name]
(2R)-2-AMINO-3-[({2,6,7-TRIMETHYL-3,5-DIOXO-[1,2]DIAZOLO[1,2-A]PYRAZOL-1-YL}METHYL)SULFANYL]PROPANOIC ACID
(2R)-2-amino-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanoic acid
87623-39-0 [RN]
L-Cysteine, S-((2,5,6-trimethyl-1,7-dioxo-1H,7H-pyrazolo(1,2-a)pyrazol-3-yl)methyl)-
S-Bimane-L-cysteine
S-Bimanylcysteine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 490.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 82.9±6.0 kJ/mol
Flash Point: 250.6±31.5 °C
Index of Refraction: 1.663
Molar Refractivity: 78.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): -1.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 129 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 72.5±5.0 dyne/cm
Molar Volume: 211.5±5.0 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) =  -2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.63E-014  (Modified Grain method)
    Subcooled liquid VP: 1.79E-010 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):  1548
       log Kow used: -2.98 (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
       Imides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.284E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.98  (KowWin est)
  Log Kaw used:  -17.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8258
   Biowin2 (Non-Linear Model)     :   0.5843
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9002  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8274  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0497
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8476
 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):  2.39E-008 Pa (1.79E-010 mm Hg)
  Log Koa (Koawin est  ): 14.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  126 
       Octanol/air (Koa) model:  31.1 
   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 = 108.7177 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.181 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.043749 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.307 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    :  58.13
      Log Koc:  1.764 

 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: -2.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.114E+015  hours   (2.131E+014 days)
    Half-Life from Model Lake : 5.579E+016  hours   (2.325E+015 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       6.09e-008       0.841        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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