ChemSpider 2D Image | 5-[(5-Methyl-3-thienyl)oxy]-2(1H)-pyrimidinone | C9H8N2O2S

5-[(5-Methyl-3-thienyl)oxy]-2(1H)-pyrimidinone

  • Molecular FormulaC9H8N2O2S
  • Average mass208.237 Da
  • Monoisotopic mass208.030655 Da
  • ChemSpider ID110903

More details:






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

2(1H)-Pyrimidinone, 5-[(5-methyl-3-thienyl)oxy]- [ACD/Index Name]
5-[(5-Methyl-3-thienyl)oxy]-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
5-[(5-Methyl-3-thienyl)oxy]-2(1H)-pyrimidinone [ACD/IUPAC Name]
5-[(5-Méthyl-3-thiényl)oxy]-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2(1H)-Pyrimidinone, {5-[(5-methyl-3-thienyl)oxy]-}
2(1H)-Pyrimidinone, 5-((5-methyl-3-thienyl)oxy)-
2953-01-7 [RN]
5-((5-methyl-3-thienyl)oxy)-2(1H)-pyrimidinone
5-((5-Methyl-3-thienyl)oxy)-2-pyrimidinol
5-((5-Methylthiophen-3-yl)oxy)pyrimidin-2(1H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS130715 [DBID]
AIDS-130715 [DBID]
NCI60_004797 [DBID]
NSC610743 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.668
Molar Refractivity: 54.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 3.40
ACD/KOC (pH 5.5): 83.61
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 2.90
ACD/KOC (pH 7.4): 71.12
Polar Surface Area: 79 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 53.6±7.0 dyne/cm
Molar Volume: 147.3±7.0 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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-006  (Modified Grain method)
    Subcooled liquid VP: 3.3E-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):  5533
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.63E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.914E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -6.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8350
   Biowin2 (Non-Linear Model)     :   0.9467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6060  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5559  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3644
   Biowin6 (MITI Non-Linear Model):   0.1523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4174
 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):  0.0044 Pa (3.3E-005 mm Hg)
  Log Koa (Koawin est  ): 7.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000682 
       Octanol/air (Koa) model:  6.24E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.024 
       Mackay model           :  0.0517 
       Octanol/air (Koa) model:  0.000499 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.2160 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.503 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0379 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2744
      Log Koc:  3.438 

 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 = 0.071 (BCF = 1.179)
       log Kow used: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  9.63E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.774E+004  hours   (3656 days)
    Half-Life from Model Lake : 9.572E+005  hours   (3.988E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0432          0.833        1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0967          8.1e+003     0          
     Persistence Time: 723 hr




                    

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