Found 1239 results

Search term: MF = 'C_{14}H_{16}N_{4}OS_{2}'
ChemSpider 2D Image | 5-Ethyl-10,10-dimethyl-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine-3(2H)-thione | C14H16N4OS2

5-Ethyl-10,10-dimethyl-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine-3(2H)-thione

  • Molecular FormulaC14H16N4OS2
  • Average mass320.433 Da
  • Monoisotopic mass320.076538 Da
  • ChemSpider ID825330

More details:

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

5-Ethyl-10,10-dimethyl-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3(2H)-thion [German] [ACD/IUPAC Name]
5-Ethyl-10,10-dimethyl-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine-3(2H)-thione [ACD/IUPAC Name]
5-Éthyl-10,10-diméthyl-10,11-dihydro-8H-pyrano[4',3':4,5]thiéno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine-3(2H)-thione [French] [ACD/IUPAC Name]
8H-Pyrano[4',3':4,5]thieno[3,2-e]-1,2,4-triazolo[4,3-c]pyrimidine-3(2H)-thione, 5-ethyl-10,11-dihydro-10,10-dimethyl- [ACD/Index Name]
497867-02-4 [RN]
5-Ethyl-10,10-dimethyl-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine-3-thiol
8H-Pyrano[4',3':4,5]thieno[3,2-e]-1,2,4-triazolo[4,3-c]pyrimidine-3-thiol, 5-ethyl-10,11-dihydro-10,10-dimethyl-
AC1LJEOQ
AKOS005491645
MCULE-9770378336
More...

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

ZINC00550645 [DBID]
ZINC01306033 [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: 476.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 242.1±31.5 °C
    Index of Refraction: 1.805
    Molar Refractivity: 86.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.52
    ACD/LogD (pH 5.5): 2.11
    ACD/BCF (pH 5.5): 23.71
    ACD/KOC (pH 5.5): 333.75
    ACD/LogD (pH 7.4): 1.72
    ACD/BCF (pH 7.4): 9.60
    ACD/KOC (pH 7.4): 135.06
    Polar Surface Area: 110 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 59.4±7.0 dyne/cm
    Molar Volume: 201.3±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.26E-011  (Modified Grain method)
    Subcooled liquid VP: 8.09E-009 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):  2.518
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.741 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.048E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -8.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3285
   Biowin2 (Non-Linear Model)     :   0.0315
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1412  (months      )
   Biowin4 (Primary Survey Model) :   3.3592  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1062
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6651
 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):  1.08E-006 Pa (8.09E-009 mm Hg)
  Log Koa (Koawin est  ): 12.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78 
       Octanol/air (Koa) model:  2.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.0223 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.258 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2124
      Log Koc:  3.327 

 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 = 2.517 (BCF = 328.9)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.409E+007  hours   (1.004E+006 days)
    Half-Life from Model Lake : 2.628E+008  hours   (1.095E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.0207          2.52         1000       
   Water     9.69            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  4.5             1.3e+004     0          
     Persistence Time: 2.42e+003 hr

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