Found 729 results

Search term: MF = 'C_{20}H_{19}N_{3}OS_{2}'
ChemSpider 2D Image | 1-(2,3-Dihydro-1H-indol-1-yl)-2-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylsulfanyl)ethanone | C20H19N3OS2

1-(2,3-Dihydro-1H-indol-1-yl)-2-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylsulfanyl)ethanone

  • Molecular FormulaC20H19N3OS2
  • Average mass381.514 Da
  • Monoisotopic mass381.096954 Da
  • ChemSpider ID982729

More details:

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

1-(2,3-Dihydro-1H-indol-1-yl)-2-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylsulfanyl)ethanon [German] [ACD/IUPAC Name]
1-(2,3-Dihydro-1H-indol-1-yl)-2-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylsulfanyl)ethanone [ACD/IUPAC Name]
1-(2,3-Dihydro-1H-indol-1-yl)-2-(5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidin-4-ylsulfanyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(2,3-dihydro-1H-indol-1-yl)-2-[(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)thio]- [ACD/Index Name]
1-indolinyl-2-(5,6,7,8-tetrahydrobenzo[b]thiopheno[3,2-e]pyrimidin-4-ylthio)ethan-1-one
4-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]thio}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine

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

BAS 03432913 [DBID]
ZINC00912338 [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: 648.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 346.0±31.5 °C
Index of Refraction: 1.735
Molar Refractivity: 107.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1312.40
ACD/KOC (pH 5.5): 5936.08
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1312.51
ACD/KOC (pH 7.4): 5936.58
Polar Surface Area: 100 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 78.1±5.0 dyne/cm
Molar Volume: 268.5±5.0 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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.39E-012  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  0.588
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2622 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.309E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -11.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9401
   Biowin2 (Non-Linear Model)     :   0.8822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0773  (months      )
   Biowin4 (Primary Survey Model) :   3.2971  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3136
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9084
 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):  1.87E-007 Pa (1.4E-009 mm Hg)
  Log Koa (Koawin est  ): 15.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.1 
       Octanol/air (Koa) model:  1.33E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.1826 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.716E+004
      Log Koc:  4.757 

 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 = 2.754 (BCF = 567.4)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.227E+009  hours   (3.428E+008 days)
    Half-Life from Model Lake : 8.975E+010  hours   (3.74E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.000597        1.22         1000       
   Water     7.78            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  7.5             1.3e+004     0          
     Persistence Time: 3.05e+003 hr

Click to predict properties on the Chemicalize site


Advertisement