Found 2567 results

Search term: MF = 'C_{21}H_{23}N_{3}O_{3}S_{2}'
ChemSpider 2D Image | 2-{[6,6-Dimethyl-4-oxo-3-(2-phenylethyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide | C21H23N3O3S2

2-{[6,6-Dimethyl-4-oxo-3-(2-phenylethyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide

  • Molecular FormulaC21H23N3O3S2
  • Average mass429.556 Da
  • Monoisotopic mass429.118073 Da
  • ChemSpider ID1466432

More details:

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

2-{[6,6-Dimethyl-4-oxo-3-(2-phenylethyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
2-{[6,6-Dimethyl-4-oxo-3-(2-phenylethyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide [ACD/IUPAC Name]
2-{[6,6-Diméthyl-4-oxo-3-(2-phényléthyl)-3,5,6,8-tétrahydro-4H-pyrano[4',3':4,5]thiéno[2,3-d]pyrimidin-2-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[3,5,6,8-tetrahydro-6,6-dimethyl-4-oxo-3-(2-phenylethyl)-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl]thio]- [ACD/Index Name]
2-[[6,6-dimethyl-4-oxo-3-(2-phenylethyl)-5,8-dihydropyrano[2,3]thieno[2,4-b]pyrimidin-2-yl]sulfanyl]acetamide
2-[6,6-dimethyl-4-oxo-3-(2-phenylethyl)-3,5,6-trihydro-8H-pyrimidino[5',4'-4,5]thiopheno[2,3-c]pyran-2-ylthio]acetamide
2-{[6,6-dimethyl-4-oxo-3-(2-phenylethyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl]thio}acetamide
351162-47-5 [RN]
AC1LYQCL
AGN-PC-0KA6AP
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/15366009 [DBID]
BAS 02287637 [DBID]
BIM-0017964.P001 [DBID]
CBMicro_018127 [DBID]
ZINC02281769 [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: 685.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.5±3.0 kJ/mol
    Flash Point: 368.5±34.3 °C
    Index of Refraction: 1.700
    Molar Refractivity: 116.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): 3.11
    ACD/BCF (pH 5.5): 135.01
    ACD/KOC (pH 5.5): 1165.51
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 135.01
    ACD/KOC (pH 7.4): 1165.51
    Polar Surface Area: 139 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 58.5±7.0 dyne/cm
    Molar Volume: 302.4±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66E-015  (Modified Grain method)
    Subcooled liquid VP: 4.49E-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):  5.537
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  140.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.798E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -16.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6695
   Biowin2 (Non-Linear Model)     :   0.5231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7930  (months      )
   Biowin4 (Primary Survey Model) :   3.3435  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2698
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5082
 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):  5.99E-010 Pa (4.49E-012 mm Hg)
  Log Koa (Koawin est  ): 19.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.01E+003 
       Octanol/air (Koa) model:  4.52E+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 =  61.3423 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.092 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    :  2.867E+004
      Log Koc:  4.457 

 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 = 1.607 (BCF = 40.45)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.124E+014  hours   (3.802E+013 days)
    Half-Life from Model Lake : 9.953E+015  hours   (4.147E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       2.69e-006       4.19         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.268           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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