Found 2321 results

Search term: MF = 'C_{27}H_{26}N_{4}O_{3}S'
ChemSpider 2D Image | 1-[6-(2-Ethoxy-1-naphthyl)-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone | C27H26N4O3S

1-[6-(2-Ethoxy-1-naphthyl)-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone

  • Molecular FormulaC27H26N4O3S
  • Average mass486.585 Da
  • Monoisotopic mass486.172546 Da
  • ChemSpider ID4921417

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

1-[6-(2-Ethoxy-1-naphthyl)-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanon [German] [ACD/IUPAC Name]
1-[6-(2-Ethoxy-1-naphthyl)-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone [ACD/IUPAC Name]
1-[6-(2-Éthoxy-1-naphtyl)-3-(éthylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazépin-7(6H)-yl]-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[6-(2-ethoxy-1-naphthalenyl)-3-(ethylthio)-1,2,4-triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]- [ACD/Index Name]
1-[(6S)-6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
1-[6-(2-ethoxynaphthalen-1-yl)-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]propan-1-one
1-[6-(2-Ethoxy-naphthalen-1-yl)-3-ethylsulfanyl-5-oxa-1,2,4,7-tetraaza-dibenzo[a,c]cyclohepten-7-yl]-propan-1-one
1-[6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
486994-30-3 [RN]
6-(2-ethoxy-1-naphthyl)-3-(ethylsulfanyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-655/15641002 [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: 773.5±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 112.6±3.0 kJ/mol
    Flash Point: 421.6±35.7 °C
    Index of Refraction: 1.688
    Molar Refractivity: 137.6±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.30
    ACD/LogD (pH 5.5): 5.53
    ACD/BCF (pH 5.5): 9374.73
    ACD/KOC (pH 5.5): 24249.65
    ACD/LogD (pH 7.4): 5.53
    ACD/BCF (pH 7.4): 9375.66
    ACD/KOC (pH 7.4): 24252.08
    Polar Surface Area: 103 Å2
    Polarizability: 54.5±0.5 10-24cm3
    Surface Tension: 71.7±5.0 dyne/cm
    Molar Volume: 360.6±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) =  6.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-015  (Modified Grain method)
    Subcooled liquid VP: 2.97E-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):  0.0005822
       log Kow used: 6.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0025203 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.410E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.73  (KowWin est)
  Log Kaw used:  -12.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2688
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7025  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3657  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2361
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8930
 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):  3.96E-010 Pa (2.97E-012 mm Hg)
  Log Koa (Koawin est  ): 19.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.58E+003 
       Octanol/air (Koa) model:  1.15E+007 
   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 = 240.9556 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.533 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   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    :  7.599E+004
      Log Koc:  4.881 

 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 = 4.479 (BCF = 3.011e+004)
       log Kow used: 6.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.613E+011  hours   (1.922E+010 days)
    Half-Life from Model Lake : 5.032E+012  hours   (2.097E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.68  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       0.0011          0.757        1000       
   Water     0.785           4.32e+003    1000       
   Soil      50.2            8.64e+003    1000       
   Sediment  49              3.89e+004    0          
     Persistence Time: 1.28e+004 hr

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