ChemSpider 2D Image | 3-(2-Hydroxyethyl)-6,6-dimethyl-1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1,5,6,8-tetrahydro-2H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione | C19H25N3O5S

3-(2-Hydroxyethyl)-6,6-dimethyl-1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1,5,6,8-tetrahydro-2H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione

  • Molecular FormulaC19H25N3O5S
  • Average mass407.484 Da
  • Monoisotopic mass407.151489 Da
  • ChemSpider ID6339675

More details:

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

2H-Pyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione, 1,5,6,8-tetrahydro-3-(2-hydroxyethyl)-6,6-dimethyl-1-[2-oxo-2-(1-pyrrolidinyl)ethyl]- [ACD/Index Name]
3-(2-Hydroxyethyl)-6,6-dimethyl-1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1,5,6,8-tetrahydro-2H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2,4(3H)-dion [German] [ACD/IUPAC Name]
3-(2-Hydroxyethyl)-6,6-dimethyl-1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1,5,6,8-tetrahydro-2H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione [ACD/IUPAC Name]
3-(2-Hydroxyéthyl)-6,6-diméthyl-1-[2-oxo-2-(1-pyrrolidinyl)éthyl]-1,5,6,8-tétrahydro-2H-pyrano[4',3':4,5]thiéno[2,3-d]pyrimidine-2,4(3H)-dione [French] [ACD/IUPAC Name]
3-(2-hydroxyethyl)-6,6-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5,8-dihydropyrano[2,3]thieno[2,4-b]pyrimidine-2,4-dione
3-(2-hydroxyethyl)-6,6-dimethyl-1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1,5,6,8-tetrahydro-2H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione
903865-14-5 [RN]

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

ZINC06670348 [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: 663.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 102.6±3.0 kJ/mol
    Flash Point: 355.3±34.3 °C
    Index of Refraction: 1.603
    Molar Refractivity: 102.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.42
    ACD/LogD (pH 5.5): 1.53
    ACD/BCF (pH 5.5): 8.63
    ACD/KOC (pH 5.5): 162.80
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 8.63
    ACD/KOC (pH 7.4): 162.80
    Polar Surface Area: 119 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 57.4±3.0 dyne/cm
    Molar Volume: 299.3±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-017  (Modified Grain method)
    Subcooled liquid VP: 1.33E-014 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):  377.8
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13125 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.98E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.335E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -18.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4458
   Biowin2 (Non-Linear Model)     :   0.0281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1088  (months      )
   Biowin4 (Primary Survey Model) :   3.3630  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0267
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8809
 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):  1.77E-012 Pa (1.33E-014 mm Hg)
  Log Koa (Koawin est  ): 19.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E+006 
       Octanol/air (Koa) model:  7.69E+006 
   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 = 212.9753 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 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    :  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 = -0.572 (BCF = 0.2676)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  7.98E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.481E+017  hours   (6.171E+015 days)
    Half-Life from Model Lake : 1.616E+018  hours   (6.732E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.1e-005        1.21         1000       
   Water     43.1            1.44e+003    1000       
   Soil      56.8            2.88e+003    1000       
   Sediment  0.0924          1.3e+004     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


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