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Search term: MF = 'C_{10}H_{10}N_{4}O_{2}S'

ChemSpider 2D Image | 6'-Methyl-2'-(methylsulfanyl)-2H-1,4'-bipyrimidine-2,4(3H)-dione | C10H10N4O2S

6'-Methyl-2'-(methylsulfanyl)-2H-1,4'-bipyrimidine-2,4(3H)-dione

  • Molecular FormulaC10H10N4O2S
  • Average mass250.277 Da
  • Monoisotopic mass250.052444 Da
  • ChemSpider ID627594

More details:






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

[1(2H),4'-Bipyrimidine]-2,4(3H)-dione, 6'-methyl-2'-(methylthio)- [ACD/Index Name]
6'-Methyl-2'-(methylsulfanyl)-2H-1,4'-bipyrimidin-2,4(3H)-dion [German] [ACD/IUPAC Name]
6'-Methyl-2'-(methylsulfanyl)-2H-1,4'-bipyrimidine-2,4(3H)-dione [ACD/IUPAC Name]
6'-Méthyl-2'-(méthylsulfanyl)-2H-1,4'-bipyrimidine-2,4(3H)-dione [French] [ACD/IUPAC Name]
1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)pyrimidine-2,4-dione
1-[6-methyl-2-(methylthio)pyrimidin-4-yl]pyrimidine-2,4-quinone
2-hydroxy-6'-methyl-2'-(methylsulfanyl)-4H-1,4'-bipyrimidin-4-one
2-Hydroxy-6'-methyl-2'-methylsulfanyl-[1,4']bipyrimidinyl-4-one
337487-17-9 [RN]
6'-methyl-2'-(methylthio)-2H-1,4'-bipyrimidine-2,4(3H)-dione
More...

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

BAS 01312766 [DBID]
BIM-0026926.P001 [DBID]
CBMicro_027133 [DBID]
ChemDiv2_004182 [DBID]
EU-0043500 [DBID]
MLS000061643 [DBID]
SDCCGMLS-0019804.P002 [DBID]
SMR000069974 [DBID]
ZINC00118973 [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: 1.671
Molar Refractivity: 63.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.14
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.04
ACD/KOC (pH 5.5): 35.73
ACD/LogD (pH 7.4): 0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.73
Polar Surface Area: 100 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 78.2±5.0 dyne/cm
Molar Volume: 170.5±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.92E-011  (Modified Grain method)
    Subcooled liquid VP: 9.82E-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):  8724
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24416 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.990E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -10.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6831
   Biowin2 (Non-Linear Model)     :   0.5080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5712  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4181  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0300
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1423
 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):  1.31E-006 Pa (9.82E-009 mm Hg)
  Log Koa (Koawin est  ): 11.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29 
       Octanol/air (Koa) model:  0.0641 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.837 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.6154 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.818 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.04
      Log Koc:  1.256 

 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: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.057E+009  hours   (1.274E+008 days)
    Half-Life from Model Lake : 3.335E+010  hours   (1.39E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000546        7.28         1000       
   Water     44.3            900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

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