Found 1430 results

Search term: MF = 'C_{17}H_{22}N_{2}O_{2}S_{2}'
ChemSpider 2D Image | 3-Allyl-6,6-dimethyl-2-(propylsulfanyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one | C17H22N2O2S2

3-Allyl-6,6-dimethyl-2-(propylsulfanyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one

  • Molecular FormulaC17H22N2O2S2
  • Average mass350.499 Da
  • Monoisotopic mass350.112274 Da
  • ChemSpider ID1490730

More details:

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

3-Allyl-6,6-dimethyl-2-(propylsulfanyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
3-Allyl-6,6-dimethyl-2-(propylsulfanyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one [ACD/IUPAC Name]
3-Allyl-6,6-diméthyl-2-(propylsulfanyl)-3,5,6,8-tétrahydro-4H-pyrano[4',3':4,5]thiéno[2,3-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
4H-Pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one, 3,5,6,8-tetrahydro-6,6-dimethyl-3-(2-propen-1-yl)-2-(propylthio)- [ACD/Index Name]
351341-38-3 [RN]
3-Allyl-6,6-dimethyl-2-propylsulfanyl-3,5,6,8-tetrahydro-7-oxa-9-thia-1,3-diaza-fluoren-4-one
6,6-dimethyl-3-(prop-2-en-1-yl)-2-(propylsulfanyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
6,6-dimethyl-3-prop-2-enyl-2-propylsulfanyl-5,8-dihydropyrano[2,3]thieno[2,4-b]pyrimidin-4-one
6,6-dimethyl-3-prop-2-enyl-2-propylthio-3,5,6-trihydro-8H-pyrimidino[5',4'-4,5]thiopheno[2,3-c]pyran-4-one

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

BAS 02287816 [DBID]
ZINC02334969 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 520.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 268.4±32.9 °C
    Index of Refraction: 1.643
    Molar Refractivity: 97.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.95
    ACD/LogD (pH 5.5): 3.81
    ACD/BCF (pH 5.5): 466.34
    ACD/KOC (pH 5.5): 2830.49
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 466.34
    ACD/KOC (pH 7.4): 2830.49
    Polar Surface Area: 95 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 46.9±7.0 dyne/cm
    Molar Volume: 270.9±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.27E-010  (Modified Grain method)
    Subcooled liquid VP: 6.71E-008 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):  0.698
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.573 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.464E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -11.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3142
   Biowin2 (Non-Linear Model)     :   0.0208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0748  (months      )
   Biowin4 (Primary Survey Model) :   3.3158  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0782
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8337
 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):  8.95E-006 Pa (6.71E-008 mm Hg)
  Log Koa (Koawin est  ): 15.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.335 
       Octanol/air (Koa) model:  2.1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.5806 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.536 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5506
      Log Koc:  3.741 

 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 = 2.857 (BCF = 719.7)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.211E+009  hours   (3.838E+008 days)
    Half-Life from Model Lake : 1.005E+011  hours   (4.187E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       9.7e-006        2.71         1000       
   Water     7.39            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  9.63            1.3e+004     0          
     Persistence Time: 3.16e+003 hr

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