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Search term: MF = 'C_{14}H_{18}N_{2}O_{2}S_{3}'
ChemSpider 2D Image | 3-(3-Methoxypropyl)-2-(methylsulfanyl)-6,7-dihydro-5H-thiopyrano[3',2':4,5]thieno[2,3-d]pyrimidin-4(3H)-one | C14H18N2O2S3

3-(3-Methoxypropyl)-2-(methylsulfanyl)-6,7-dihydro-5H-thiopyrano[3',2':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

  • Molecular FormulaC14H18N2O2S3
  • Average mass342.500 Da
  • Monoisotopic mass342.053040 Da
  • ChemSpider ID11082200

More details:

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

3-(3-Methoxypropyl)-2-(methylsulfanyl)-6,7-dihydro-5H-thiopyrano[3',2':4,5]thieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
3-(3-Methoxypropyl)-2-(methylsulfanyl)-6,7-dihydro-5H-thiopyrano[3',2':4,5]thieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
3-(3-Méthoxypropyl)-2-(méthylsulfanyl)-6,7-dihydro-5H-thiopyrano[3',2':4,5]thiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
5H-Thiopyrano[3',2':4,5]thieno[2,3-d]pyrimidin-4(3H)-one, 6,7-dihydro-3-(3-methoxypropyl)-2-(methylthio)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 541.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 281.5±32.9 °C
Index of Refraction: 1.715
Molar Refractivity: 91.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 137.04
ACD/KOC (pH 5.5): 1178.06
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 137.04
ACD/KOC (pH 7.4): 1178.06
Polar Surface Area: 121 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 57.3±7.0 dyne/cm
Molar Volume: 233.5±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-009  (Modified Grain method)
    Subcooled liquid VP: 1.19E-007 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):  13.68
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  810.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.484E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -13.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4468
   Biowin2 (Non-Linear Model)     :   0.0687
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3772  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5478  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0266
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4303
 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):  1.59E-005 Pa (1.19E-007 mm Hg)
  Log Koa (Koawin est  ): 16.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.189 
       Octanol/air (Koa) model:  6.73E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.872 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.8519 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.799 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.905 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1942
      Log Koc:  3.288 

 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 = 1.730 (BCF = 53.72)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.412E+011  hours   (3.505E+010 days)
    Half-Life from Model Lake : 9.176E+012  hours   (3.824E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       1.06e-007       5.6          1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.403           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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