ChemSpider 2D Image | 2-Methyl-7-(3-{[4-methyl-5-(2-methyl-5-quinolinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][3]benzazepine | C28H30N6OS

2-Methyl-7-(3-{[4-methyl-5-(2-methyl-5-quinolinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][3]benzazepine

  • Molecular FormulaC28H30N6OS
  • Average mass498.642 Da
  • Monoisotopic mass498.220184 Da
  • ChemSpider ID9693721

More details:

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

2-Methyl-7-(3-{[4-methyl-5-(2-methyl-5-chinolinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][3]benzazepin [German] [ACD/IUPAC Name]
2-Méthyl-7-(3-{[4-méthyl-5-(2-méthyl-5-quinoléinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)-6,7,8,9-tétrahydro-5H-[1,3]oxazolo[4,5-h][3]benzazépine [French] [ACD/IUPAC Name]
2-Methyl-7-(3-{[4-methyl-5-(2-methyl-5-quinolinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][3]benzazepine [ACD/IUPAC Name]
2-methyl-7-(3-{[4-methyl-5-(2-methylquinolin-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][3]benzazepine
5H-Oxazolo[4,5-h][3]benzazepine, 6,7,8,9-tetrahydro-2-methyl-7-[3-[[4-methyl-5-(2-methyl-5-quinolinyl)-4H-1,2,4-triazol-3-yl]thio]propyl]- [ACD/Index Name]
2-methyl-7-(3-((4-methyl-5-(2-methylquinolin-5-yl)-4H-1,2,4-triazol-3-yl)thio)propyl)-6,7,8,9-tetrahydro-5H-oxazolo[4',5':4,5]benzo[1,2-d]azepine
2-methyl-7-{3-[4-methyl-5-(2-methyl-quinolin-5-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-propyl}-6,7,8,9-tetrahydro-5H-1-oxa-3,7-diaza-cyclohepta[f]indene
5H-Oxazolo[4,5-h][3]benzazepine,6,7,8,9-tetrahydro-2-methyl-7-[3-[[4-methyl-5-(2-methyl-5-quinolinyl)-4H-1,2,4-triazol-3-yl]thio]propyl]-
6,7,8,9-TETRAHYDRO-2-METHYL-7-[3-[[4-METHYL-5-(2-METHYL-5-QUINOLINYL)-4H-1,2,4-TRIAZOL-3-YL]THIO]PRO-5H-OXAZOLO-[4,5-H]-[3]-BENZAZEPINE
871541-68-3 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 724.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.8±3.0 kJ/mol
Flash Point: 391.9±35.7 °C
Index of Refraction: 1.712
Molar Refractivity: 145.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 6.00
ACD/KOC (pH 5.5): 17.15
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 113.88
ACD/KOC (pH 7.4): 325.63
Polar Surface Area: 98 Å2
Polarizability: 57.5±0.5 10-24cm3
Surface Tension: 53.1±7.0 dyne/cm
Molar Volume: 370.5±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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.87E-016  (Modified Grain method)
    Subcooled liquid VP: 8.63E-013 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):  0.004024
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49768 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.446E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -17.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5236
   Biowin2 (Non-Linear Model)     :   0.0182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5430  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5662  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6390
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1355
 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):  1.15E-010 Pa (8.63E-013 mm Hg)
  Log Koa (Koawin est  ): 23.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61E+004 
       Octanol/air (Koa) model:  9.98E+010 
   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 = 183.0902 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.701 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.808E+009
      Log Koc:  9.581 

 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 = 3.950 (BCF = 8907)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.981E+016  hours   (8.254E+014 days)
    Half-Life from Model Lake : 2.161E+017  hours   (9.004E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  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       1.54e-007       1.4          1000       
   Water     1.15            4.32e+003    1000       
   Soil      60.1            8.64e+003    1000       
   Sediment  38.7            3.89e+004    0          
     Persistence Time: 1.31e+004 hr

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