ChemSpider 2D Image | 3,6,7-Trimethyl-2-thioxo-2,3-dihydro-4(1H)-pteridinone | C9H10N4OS

3,6,7-Trimethyl-2-thioxo-2,3-dihydro-4(1H)-pteridinone

  • Molecular FormulaC9H10N4OS
  • Average mass222.267 Da
  • Monoisotopic mass222.057526 Da
  • ChemSpider ID4548145

More details:

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

3,6,7-Trimethyl-2-thioxo-2,3-dihydro-4(1H)-pteridinon [German] [ACD/IUPAC Name]
3,6,7-Trimethyl-2-thioxo-2,3-dihydro-4(1H)-pteridinone [ACD/IUPAC Name]
3,6,7-Triméthyl-2-thioxo-2,3-dihydro-4(1H)-ptéridinone [French] [ACD/IUPAC Name]
4(1H)-Pteridinone, 2,3-dihydro-3,6,7-trimethyl-2-thioxo- [ACD/Index Name]
3,6,7-trimethyl-2-sulfanylidene-1H-pteridin-4-one
3,6,7-Trimethyl-2-thioxo-2,3-dihydropteridin-4(1H)-one
66433-86-1 [RN]
AC1NTQ6O
CHEMBL1340984
CTK1I0096
More...

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

AB-323/13887192 [DBID]
MLS000699623 [DBID]
SMR000224548 [DBID]
ZINC00339433 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 387.9±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.7±3.0 kJ/mol
    Flash Point: 188.4±30.7 °C
    Index of Refraction: 1.677
    Molar Refractivity: 58.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.50
    ACD/LogD (pH 5.5): 0.40
    ACD/BCF (pH 5.5): 1.19
    ACD/KOC (pH 5.5): 39.45
    ACD/LogD (pH 7.4): 0.40
    ACD/BCF (pH 7.4): 1.17
    ACD/KOC (pH 7.4): 38.80
    Polar Surface Area: 90 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 83.1±5.0 dyne/cm
    Molar Volume: 154.6±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-008  (Modified Grain method)
    Subcooled liquid VP: 1.04E-006 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):  4186
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  401.94 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.635E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -10.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1714
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4499  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8009  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3875
   Biowin6 (MITI Non-Linear Model):   0.1846
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1228
 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):  0.000139 Pa (1.04E-006 mm Hg)
  Log Koa (Koawin est  ): 11.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0216 
       Octanol/air (Koa) model:  0.187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.439 
       Mackay model           :  0.634 
       Octanol/air (Koa) model:  0.937 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5090 E-12 cm3/molecule-sec
      Half-Life =     0.351 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.207 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.536 (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 = 0.114 (BCF = 1.301)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.372E+009  hours   (9.883E+007 days)
    Half-Life from Model Lake : 2.588E+010  hours   (1.078E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       9.66e-006       8.41         1000       
   Water     39.9            900          1000       
   Soil      60              1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement