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Search term: MF = 'C_{7}H_{10}N_{2}O_{2}S'
ChemSpider 2D Image | 4,6-Dimethoxy-2-(methylsulfanyl)pyrimidine | C7H10N2O2S

4,6-Dimethoxy-2-(methylsulfanyl)pyrimidine

  • Molecular FormulaC7H10N2O2S
  • Average mass186.232 Da
  • Monoisotopic mass186.046295 Da
  • ChemSpider ID2028227

More details:

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

4,6-Dimethoxy-2-(methylsulfanyl)pyrimidin [German] [ACD/IUPAC Name]
4,6-Dimethoxy-2-(methylsulfanyl)pyrimidine [ACD/IUPAC Name]
4,6-Diméthoxy-2-(méthylsulfanyl)pyrimidine [French] [ACD/IUPAC Name]
4,6-Dimethoxy-2-(methylthio)pyrimidine
90905-46-7 [RN]
Pyrimidine, 4,6-dimethoxy-2-(methylthio)- [ACD/Index Name]
T6N CNJ BS1 DO1 FO1 [WLN]
[90905-46-7] [RN]
4,6-dimethoxy 2-methyl thiopyrimidine
4,6-dimethoxy 2-methylthiopyrimidine
More...

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

560014_ALDRICH [DBID]
CCRIS 4693 [DBID]
Maybridge3_007549 [DBID]
ZINC00127542 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 312.7±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.2±3.0 kJ/mol
    Flash Point: 142.9±22.3 °C
    Index of Refraction: 1.545
    Molar Refractivity: 47.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 19.11
    ACD/KOC (pH 5.5): 287.55
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 19.11
    ACD/KOC (pH 7.4): 287.56
    Polar Surface Area: 70 Å2
    Polarizability: 18.9±0.5 10-24cm3
    Surface Tension: 51.5±5.0 dyne/cm
    Molar Volume: 150.9±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00178  (Modified Grain method)
    Subcooled liquid VP: 0.00585 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):  742.5
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31425 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.63E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.874E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -4.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9227
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6714  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7333  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5580
   Biowin6 (MITI Non-Linear Model):   0.4933
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8580
 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):  0.78 Pa (0.00585 mm Hg)
  Log Koa (Koawin est  ): 6.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85E-006 
       Octanol/air (Koa) model:  8.81E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000139 
       Mackay model           :  0.000308 
       Octanol/air (Koa) model:  7.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.0748 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.701 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.44
      Log Koc:  1.454 

 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 = 0.959 (BCF = 9.092)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  9.63E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      831.1  hours   (34.63 days)
    Half-Life from Model Lake :       9181  hours   (382.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0836          1.4          1000       
   Water     28.4            900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  0.133           8.1e+003     0          
     Persistence Time: 834 hr

    Click to predict properties on the Chemicalize site


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