ChemSpider 2D Image | 8-{[1-(4-Methoxy-3-nitrobenzyl)-1H-1,2,4-triazol-3-yl]sulfanyl}-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione | C18H18N8O5S

8-{[1-(4-Methoxy-3-nitrobenzyl)-1H-1,2,4-triazol-3-yl]sulfanyl}-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC18H18N8O5S
  • Average mass458.451 Da
  • Monoisotopic mass458.112091 Da
  • ChemSpider ID2192900

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-8-[[1-[(4-methoxy-3-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]thio]-1,3,7-trimethyl- [ACD/Index Name]
8-{[1-(4-Methoxy-3-nitrobenzyl)-1H-1,2,4-triazol-3-yl]sulfanyl}-1,3,7-trimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-{[1-(4-Methoxy-3-nitrobenzyl)-1H-1,2,4-triazol-3-yl]sulfanyl}-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-{[1-(4-Méthoxy-3-nitrobenzyl)-1H-1,2,4-triazol-3-yl]sulfanyl}-1,3,7-triméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-{[1-(4-methoxy-3-nitrobenzyl)-1H-1,2,4-triazol-3-yl]thio}-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
8-{1-[(4-methoxy-3-nitrophenyl)methyl](1,2,4-triazol-3-ylthio)}-1,3,7-trimethyl-1,3,7-trihydropurine-2,6-dione

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

A2806/0118662 [DBID]
ZINC02996345 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 769.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 112.0±3.0 kJ/mol
Flash Point: 418.9±35.7 °C
Index of Refraction: 1.758
Molar Refractivity: 116.1±0.5 cm3
#H bond acceptors: 13
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.65
ACD/KOC (pH 5.5): 271.71
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.65
ACD/KOC (pH 7.4): 271.71
Polar Surface Area: 170 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 71.2±7.0 dyne/cm
Molar Volume: 282.8±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  724.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-017  (Modified Grain method)
    Subcooled liquid VP: 3.58E-014 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):  14.04
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.507 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.820E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -18.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3562
   Biowin2 (Non-Linear Model)     :   0.0227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9583  (months      )
   Biowin4 (Primary Survey Model) :   3.1550  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6653
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0927
 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):  4.77E-012 Pa (3.58E-014 mm Hg)
  Log Koa (Koawin est  ): 19.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.28E+005 
       Octanol/air (Koa) model:  1.79E+007 
   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 =  43.9338 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.921 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2094
      Log Koc:  3.321 

 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 = 0.727 (BCF = 5.331)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.267E+016  hours   (2.195E+015 days)
    Half-Life from Model Lake : 5.746E+017  hours   (2.394E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       1.17e-005       5.84         1000       
   Water     26.5            1.44e+003    1000       
   Soil      73.4            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.76e+003 hr

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