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Search term: MF = 'C_{12}H_{14}N_{4}O_{3}S'

ChemSpider 2D Image | 7-Allyl-3-methyl-8-[(2-oxopropyl)sulfanyl]-3,7-dihydro-1H-purine-2,6-dione | C12H14N4O3S

7-Allyl-3-methyl-8-[(2-oxopropyl)sulfanyl]-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC12H14N4O3S
  • Average mass294.330 Da
  • Monoisotopic mass294.078674 Da
  • ChemSpider ID699051

More details:






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

1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-8-[(2-oxopropyl)thio]-7-(2-propen-1-yl)- [ACD/Index Name]
7-Allyl-3-methyl-8-[(2-oxopropyl)sulfanyl]-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-Allyl-3-methyl-8-[(2-oxopropyl)sulfanyl]-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-Allyl-3-méthyl-8-[(2-oxopropyl)sulfanyl]-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
331841-70-4 [RN]
3-methyl-8-(2-oxopropylsulfanyl)-7-prop-2-enylpurine-2,6-dione
3-methyl-8-[(2-oxopropyl)sulfanyl]-7-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
3-methyl-8-[(2-oxopropyl)sulfanyl]-7-(prop-2-en-1-yl)-3,7-dihydro-1H-purine-2,6-dione
7-Allyl-3-methyl-8-(2-oxo-propylsulfanyl)-3,7-dihydro-purine-2,6-dione
7-allyl-3-methyl-8-[(2-oxopropyl)thio]-3,7-dihydro-1H-purine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11570148 [DBID]
BAS 00620133 [DBID]
ZINC00304873 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.676
Molar Refractivity: 76.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 3.62
ACD/KOC (pH 5.5): 87.44
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 3.58
ACD/KOC (pH 7.4): 86.50
Polar Surface Area: 110 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 57.2±7.0 dyne/cm
Molar Volume: 203.6±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-013  (Modified Grain method)
    Subcooled liquid VP: 9.08E-011 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):  2414
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1728.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.187E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -13.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6143
   Biowin2 (Non-Linear Model)     :   0.1647
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5263  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4009  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0725
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1165
 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):  1.21E-008 Pa (9.08E-011 mm Hg)
  Log Koa (Koawin est  ): 14.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  248 
       Octanol/air (Koa) model:  106 
   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 =  70.3575 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.824 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: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.392E+012  hours   (9.965E+010 days)
    Half-Life from Model Lake : 2.609E+013  hours   (1.087E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       9.53e-005       3.15         1000       
   Water     42              900          1000       
   Soil      58              1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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