ChemSpider 2D Image | 3-butyl-2-{[2-(3,4-dihydroxyphenyl)-2-oxoethyl]thio}thieno[3,2-d]pyrimidin-4(3H)-one | C18H18N2O4S2

3-butyl-2-{[2-(3,4-dihydroxyphenyl)-2-oxoethyl]thio}thieno[3,2-d]pyrimidin-4(3H)-one

  • Molecular FormulaC18H18N2O4S2
  • Average mass390.477 Da
  • Monoisotopic mass390.070801 Da
  • ChemSpider ID2816095

More details:

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

3-Butyl-2-{[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl}thieno[3,2-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
3-Butyl-2-{[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl}thieno[3,2-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
3-Butyl-2-{[2-(3,4-dihydroxyphényl)-2-oxoéthyl]sulfanyl}thiéno[3,2-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
3-butyl-2-{[2-(3,4-dihydroxyphenyl)-2-oxoethyl]thio}thieno[3,2-d]pyrimidin-4(3H)-one
Thieno[3,2-d]pyrimidin-4(3H)-one, 3-butyl-2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]thio]- [ACD/Index Name]
3-butyl-2-[[2-(3,4-dihydroxyphenyl)-2-keto-ethyl]thio]thieno[3,2-d]pyrimidin-4-one

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

ChemDiv2_007996 [DBID]
MLS000586534 [DBID]
SMR000207913 [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: 654.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.9±3.0 kJ/mol
Flash Point: 349.8±34.3 °C
Index of Refraction: 1.696
Molar Refractivity: 103.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 99.54
ACD/KOC (pH 5.5): 934.52
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 56.60
ACD/KOC (pH 7.4): 531.39
Polar Surface Area: 144 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 60.9±7.0 dyne/cm
Molar Volume: 269.5±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-015  (Modified Grain method)
    Subcooled liquid VP: 1.03E-012 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):  32.62
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5696.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.946E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -21.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1187
   Biowin2 (Non-Linear Model)     :   0.9665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6707  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8160  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1625
   Biowin6 (MITI Non-Linear Model):   0.0238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7327
 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):  1.37E-010 Pa (1.03E-012 mm Hg)
  Log Koa (Koawin est  ): 24.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+004 
       Octanol/air (Koa) model:  4.4E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.3283 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.128 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.781E+004
      Log Koc:  4.578 

 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 = 0.815 (BCF = 6.525)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.369E+019  hours   (3.07E+018 days)
    Half-Life from Model Lake : 8.039E+020  hours   (3.35E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       1.79e-010       4.26         1000       
   Water     12.6            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.329           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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