ChemSpider 2D Image | 6-Methoxymethyl-2-thiouracil | C6H8N2O2S

6-Methoxymethyl-2-thiouracil

  • Molecular FormulaC6H8N2O2S
  • Average mass172.205 Da
  • Monoisotopic mass172.030655 Da
  • ChemSpider ID614522

More details:

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

175205-07-9 [RN]
2-Mercapto-6-(methoxymethyl)pyrimidin-4-ol
4(1H)-Pyrimidinone, 2,3-dihydro-6-(methoxymethyl)-2-thioxo- [ACD/Index Name]
4-Hydroxy-2-mercapto-6-methoxymethylpyrimidine
6-(methoxymethyl)-2-sulfanylpyrimidin-4-ol
6-(Methoxymethyl)-2-thioxo-2,3-dihydro-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
6-(Methoxymethyl)-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone [ACD/IUPAC Name]
6-(Méthoxyméthyl)-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
6-Methoxymethyl-2-thiouracil
((4-Methoxyphenyl)ethynyl)trimethylsilane
More...

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

MFCD00052620 [DBID]
CCRIS 4693 [DBID]
Maybridge1_006870 [DBID]
MLS000587792 [DBID]
SMR000211746 [DBID]
ZINC05176442 [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: 358.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 170.5±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 43.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -2.11
ACD/LogD (pH 5.5): -2.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 94 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 63.1±3.0 dyne/cm
Molar Volume: 126.1±3.0 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) =  -0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-007  (Modified Grain method)
    Subcooled liquid VP: 7.95E-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):  1.343e+004
       log Kow used: -0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91775 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.55E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.707E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.77  (KowWin est)
  Log Kaw used:  -9.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7385
   Biowin2 (Non-Linear Model)     :   0.9253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7015  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0004  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5106
   Biowin6 (MITI Non-Linear Model):   0.4247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6840
 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):  0.00106 Pa (7.95E-006 mm Hg)
  Log Koa (Koawin est  ): 8.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00283 
       Octanol/air (Koa) model:  0.000135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0927 
       Mackay model           :  0.185 
       Octanol/air (Koa) model:  0.0107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.2760 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.376 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.139 (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: -0.77 (estimated)

 Volatilization from Water:
    Henry LC:  7.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.018E+008  hours   (4.24E+006 days)
    Half-Life from Model Lake :  1.11E+009  hours   (4.626E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000119        2.47         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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