Thymine C5H6N2O2 structure

Flashcard maker : Amari Finch

C5H6N2O2 structure
Molecular Formula C5H6N2O2
Average mass 126.113 Da
Density 1.2±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 29.7±0.3 cm3
Polarizability 11.8±0.5 10-24cm3
Surface Tension 35.7±3.0 dyne/cm
Molar Volume 102.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      316-317 °C Alfa Aesar
      316-317 °C Oxford University Chemical Safety Data (No longer updated) More details
      316.5 °C Jean-Claude Bradley Open Melting Point Dataset 16154
      316 °C Jean-Claude Bradley Open Melting Point Dataset 17212, 22282
      317 °C Jean-Claude Bradley Open Melting Point Dataset 8543
      316-317 °C Alfa Aesar A15879
      300 °C LabNetwork LN00153399
    • Experimental Solubility:

      -1.52 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
  • Miscellaneous
    • Appearance:

      white powder Oxford University Chemical Safety Data (No longer updated) More details
      white powder Novochemy
      [NC-14522]
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-MUS LD50 3500 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-14522]
      23-26-36/37/39-45 Alfa Aesar
      [H54410]
      34 Alfa Aesar
      [H54410]
      36/37/38 Novochemy
      [NC-14522]
      CAUTION: Dust may irritate eyes and respiratory tract Alfa Aesar A15879
      GHS07; GHS09 Novochemy
      [NC-14522]
      H332; H403 Novochemy
      [NC-14522]
      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
      P261; P262 Biosynth T-3845
      P332+P313; P305+P351+P338 Novochemy
      [NC-14522]
      R52/53 Novochemy
      [NC-14522]
      Warning Novochemy
      [NC-14522]
      Xi Abblis Chemicals AB1007210
  • Gas Chromatography
    • Retention Index (Kovats):

      1118 (estimated with error: 83) NIST Spectra mainlib_228115, replib_2563, replib_249968

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.490
Molar Refractivity: 29.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.12
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.38
ACD/LogD (pH 7.4): -0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.71
Polar Surface Area: 58 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 102.8±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) = -0.32
 Log Kow (Exper. database match) = -0.62
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 377.80 (Adapted Stein & Brown method)
 Melting Pt (deg C): 155.51 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.53E-008 (Modified Grain method)
 MP (exp database): 316 deg C
 Subcooled liquid VP: 2.86E-005 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): 1.578e+004
 log Kow used: -0.62 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 3820 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9958.4 mg/L
 Wat Sol (Exper. database match) = 3820.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.36E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.609E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.62 (exp database)
 Log Kaw used: -8.255 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.635
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6875
 Biowin2 (Non-Linear Model) : 0.7717
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9205 (weeks )
 Biowin4 (Primary Survey Model) : 3.6658 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3435
 Biowin6 (MITI Non-Linear Model): 0.2559
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6830
 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): 0.00381 Pa (2.86E-005 mm Hg)
 Log Koa (Koawin est ): 7.635
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000787 
 Octanol/air (Koa) model: 1.06E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0276 
 Mackay model : 0.0592 
 Octanol/air (Koa) model: 0.000847 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 20.3850 E-12 cm3/molecule-sec
 Half-Life = 0.525 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.296 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): 0.0434 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 8.427
 Log Koc: 0.926 

 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: -0.62 (expkow database)

 Volatilization from Water:
 Henry LC: 1.36E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.835E+006 hours (2.014E+005 days)
 Half-Life from Model Lake : 5.274E+007 hours (2.198E+006 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 0.0126 8.28 1000 
 Water 39 360 1000 
 Soil 60.9 720 1000 
 Sediment 0.0714 3.24e+003 0 
 Persistence Time: 575 hr




 

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