ChemSpider 2D Image | S-[2-(2-Amino-6-oxo-3,6-dihydro-7H-purin-7-yl)ethyl]-L-cysteine | C10H14N6O3S

S-[2-(2-Amino-6-oxo-3,6-dihydro-7H-purin-7-yl)ethyl]-L-cysteine

  • Molecular FormulaC10H14N6O3S
  • Average mass298.322 Da
  • Monoisotopic mass298.084808 Da
  • ChemSpider ID114661

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Cysteine, S-[2-(2-amino-3,6-dihydro-6-oxo-7H-purin-7-yl)ethyl]- [ACD/Index Name]
S-[2-(2-Amino-6-oxo-3,6-dihydro-7H-purin-7-yl)ethyl]-L-cystein [German] [ACD/IUPAC Name]
S-[2-(2-Amino-6-oxo-3,6-dihydro-7H-purin-7-yl)ethyl]-L-cysteine [ACD/IUPAC Name]
S-[2-(2-Amino-6-oxo-3,6-dihydro-7H-purin-7-yl)éthyl]-L-cystéine [French] [ACD/IUPAC Name]
(2R)-2-AMINO-3-{[2-(2-AMINO-6-OXO-3H-PURIN-7-YL)ETHYL]SULFANYL}PROPANOIC ACID
1-(Guan-1-yl)-2-(cystein-S-yl)ethane
106947-24-4 [RN]
Guacyset
L-Cysteine, S-(2-(2-amino-1,6-dihydro-6-oxo-7H-purin-7-yl)ethyl)-
L-Cysteine,S-[2-(2-amino-1,6-dihydro-6-oxo-7H-purin-7-yl)ethyl]-

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

Density: 1.8±0.1 g/cm3
Boiling Point: 692.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.6±3.0 kJ/mol
Flash Point: 372.8±34.3 °C
Index of Refraction: 1.829
Molar Refractivity: 70.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -0.17
ACD/LogD (pH 5.5): -2.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 174 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 95.7±7.0 dyne/cm
Molar Volume: 161.5±7.0 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) =  -4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  332.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-016  (Modified Grain method)
    Subcooled liquid VP: 8.32E-013 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):  6.971e+005
       log Kow used: -4.47 (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
       Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.543E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.47  (KowWin est)
  Log Kaw used:  -23.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5983
   Biowin2 (Non-Linear Model)     :   0.2008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7940  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7378  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0128
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7390
 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):  1.11E-010 Pa (8.32E-013 mm Hg)
  Log Koa (Koawin est  ): 18.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7E+004 
       Octanol/air (Koa) model:  1.27E+006 
   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 = 133.6995 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.960 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  63.32
      Log Koc:  1.802 

 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: -4.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.32E+021  hours   (2.633E+020 days)
    Half-Life from Model Lake : 6.895E+022  hours   (2.873E+021 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       1.13e-011       1.92         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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