ChemSpider 2D Image | S-7H-Purin-6-yl-L-homocysteine | C9H11N5O2S

S-7H-Purin-6-yl-L-homocysteine

  • Molecular FormulaC9H11N5O2S
  • Average mass253.281 Da
  • Monoisotopic mass253.063339 Da
  • ChemSpider ID130691
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

L-Homocysteine, S-7H-purin-6-yl- [ACD/Index Name]
S-7H-Purin-6-yl-L-homocystein [German] [ACD/IUPAC Name]
S-7H-Purin-6-yl-L-homocysteine [ACD/IUPAC Name]
S-7H-Purin-6-yl-L-homocystéine [French] [ACD/IUPAC Name]
(2S)-2-AMINO-4-(7H-PURIN-6-YLSULFANYL)BUTANOIC ACID
(S)-4-((1H-Purin-6-yl)thio)-2-aminobutanoic acid
136040-01-2 [RN]
L-Homocysteine, S-1H-purin-6-yl-
S-(6-purinyl)homocysteine
S-1H-Purin-6-yl-L-homocysteine

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

Density: 1.6±0.1 g/cm3
Boiling Point: 630.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.1±3.0 kJ/mol
Flash Point: 335.3±31.5 °C
Index of Refraction: 1.717
Molar Refractivity: 63.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.22
ACD/LogD (pH 5.5): -2.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 143 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 108.0±5.0 dyne/cm
Molar Volume: 161.0±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) =  -3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-013  (Modified Grain method)
    Subcooled liquid VP: 1.27E-009 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):  4152
       log Kow used: -3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0913e+005 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 :   6.06E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.659E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.09  (KowWin est)
  Log Kaw used:  -15.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8535
   Biowin2 (Non-Linear Model)     :   0.7623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0285  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9112  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2377
   Biowin6 (MITI Non-Linear Model):   0.0504
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8954
 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):  1.69E-007 Pa (1.27E-009 mm Hg)
  Log Koa (Koawin est  ): 12.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.7 
       Octanol/air (Koa) model:  0.805 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.5376 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.73
      Log Koc:  1.168 

 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: -3.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.06E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.538E+014  hours   (6.407E+012 days)
    Half-Life from Model Lake : 1.677E+015  hours   (6.989E+013 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       2.49e-007       1.03         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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