ChemSpider 2D Image | acetamide, 2-[(4-hydroxy-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)thio]-N-(2-hydroxyethyl)- | C12H15N3O3S2

acetamide, 2-[(4-hydroxy-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)thio]-N-(2-hydroxyethyl)-

  • Molecular FormulaC12H15N3O3S2
  • Average mass313.396 Da
  • Monoisotopic mass313.055481 Da
  • ChemSpider ID1596862

More details:

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

2-[(5,6-Dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-hydroxyethyl)acetamid [German] [ACD/IUPAC Name]
2-[(5,6-Dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-hydroxyethyl)acetamide [ACD/IUPAC Name]
2-[(5,6-Diméthyl-4-oxo-3,4-dihydrothiéno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-hydroxyéthyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(3,4-dihydro-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)thio]-N-(2-hydroxyethyl)- [ACD/Index Name]
acetamide, 2-[(4-hydroxy-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)thio]-N-(2-hydroxyethyl)-
2-((5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)thio)-N-(2-hydroxyethyl)acetamide
2-({5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}sulfanyl)-N-(2-hydroxyethyl)acetamide
2-(5,6-dimethyl-4-oxo(3-hydrothiopheno[2,3-d]pyrimidin-2-ylthio))-N-(2-hydroxyethyl)acetamide
2-(5,6-Dimethyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanyl)-N-(2-hydroxy-ethyl)-acetamide
2-[(4-hydroxy-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-hydroxyethyl)acetamide
More...

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

AF-399/37305018 [DBID]
BAS 03483065 [DBID]
BIM-0030224.P001 [DBID]
CBMicro_030082 [DBID]
CDS1_004418 [DBID]
DivK1c_005458 [DBID]
ZINC02674832 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.719
    Molar Refractivity: 79.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.64
    ACD/LogD (pH 5.5): 0.60
    ACD/BCF (pH 5.5): 1.69
    ACD/KOC (pH 5.5): 50.70
    ACD/LogD (pH 7.4): 0.60
    ACD/BCF (pH 7.4): 1.68
    ACD/KOC (pH 7.4): 50.51
    Polar Surface Area: 144 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 62.6±7.0 dyne/cm
    Molar Volume: 202.1±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) =  0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-018  (Modified Grain method)
    Subcooled liquid VP: 2.42E-015 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):  4934
       log Kow used: 0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.62E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.616E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.37  (KowWin est)
  Log Kaw used:  -17.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2867
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4085  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7988  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4254
   Biowin6 (MITI Non-Linear Model):   0.1367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8325
 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):  3.23E-013 Pa (2.42E-015 mm Hg)
  Log Koa (Koawin est  ): 17.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E+006 
       Octanol/air (Koa) model:  2.13E+005 
   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 =  44.8083 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  81.03
      Log Koc:  1.909 

 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: 0.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.62E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.566E+016  hours   (6.524E+014 days)
    Half-Life from Model Lake : 1.708E+017  hours   (7.117E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.000691        5.73         1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 992 hr

    Click to predict properties on the Chemicalize site


    Advertisement