ChemSpider 2D Image | MFCD02223117 | C12H14N4O4S

MFCD02223117

  • Molecular FormulaC12H14N4O4S
  • Average mass310.329 Da
  • Monoisotopic mass310.073578 Da
  • ChemSpider ID652346

More details:






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

{[3-Methyl-7-(2-methyl-2-propen-1-yl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}acetic acid [ACD/IUPAC Name]
{[3-Methyl-7-(2-methyl-2-propen-1-yl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}essigsäure [German] [ACD/IUPAC Name]
{[3-methyl-7-(2-methyl-2-propenyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}acetic acid
Acetic acid, 2-[[2,3,6,7-tetrahydro-3-methyl-7-(2-methyl-2-propen-1-yl)-2,6-dioxo-1H-purin-8-yl]thio]- [ACD/Index Name]
Acide {[3-méthyl-7-(2-méthyl-2-propén-1-yl)-2,6-dioxo-2,3,6,7-tétrahydro-1H-purin-8-yl]sulfanyl}acétique [French] [ACD/IUPAC Name]
MFCD02223117
([3-METHYL-7-(2-METHYL-2-PROPENYL)-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YL]SULFANYL)ACETIC ACID
2-((3-methyl-7-(2-methylallyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)acetic acid
2-{[3-methyl-7-(2-methylprop-2-en-1-yl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}acetic acid

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

MLS000100411 [DBID]
SMR000017540 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.698
Molar Refractivity: 77.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): -0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 130 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 62.8±7.0 dyne/cm
Molar Volume: 200.9±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.45E-015  (Modified Grain method)
    Subcooled liquid VP: 5.99E-012 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):  352.4
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2425.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides-acid
       Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.27E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.095E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -15.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6725
   Biowin2 (Non-Linear Model)     :   0.3198
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8780  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7856  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0821
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7686
 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):  7.99E-010 Pa (5.99E-012 mm Hg)
  Log Koa (Koawin est  ): 17.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76E+003 
       Octanol/air (Koa) model:  4.44E+004 
   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 =  96.0115 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.337 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 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: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  7.27E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.419E+014  hours   (5.911E+012 days)
    Half-Life from Model Lake : 1.548E+015  hours   (6.449E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       4.31e-005       2.39         1000       
   Water     26.1            360          1000       
   Soil      73.8            720          1000       
   Sediment  0.0718          3.24e+003    0          
     Persistence Time: 678 hr




                    

Click to predict properties on the Chemicalize site






Advertisement