1-(3,4-Dihydro-2(1H)-isoquinolinyl)-2-{[4-methyl-5-(4-morpholinylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone

Molecular FormulaC₁₉H₂₅N₅O₂S
Average mass387.499 Da
Monoisotopic mass387.172882 Da
ChemSpider ID17529600

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Names and Synonyms

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

1-(3,4-Dihydro-2(1H)-isochinolinyl)-2-{[4-methyl-5-(4-morpholinylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanon [German] [ACD/IUPAC Name]

1-(3,4-Dihydro-2(1H)-isoquinoléinyl)-2-{[4-méthyl-5-(4-morpholinylméthyl)-4H-1,2,4-triazol-3-yl]sulfanyl}éthanone [French] [ACD/IUPAC Name]

1-(3,4-Dihydro-2(1H)-isoquinolinyl)-2-{[4-methyl-5-(4-morpholinylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone [ACD/IUPAC Name]

Ethanone, 1-(3,4-dihydro-2(1H)-isoquinolinyl)-2-[[4-methyl-5-(4-morpholinylmethyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-{[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl}ethanone

1-(3,4-dihydroisoquinolin-2(1H)-yl)-2-{[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone

2-({[4-methyl-5-(4-morpholinylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)-1,2,3,4-tetrahydroisoquinoline

2-({[4-methyl-5-(4-morpholinylmethyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)-1,2,3,4-tetrahydroisoquinoline

2-({4-methyl-5-[(morpholin-4-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.4±0.1 g/cm³
Boiling Point:	628.8±65.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization:	93.0±3.0 kJ/mol
Flash Point:	334.1±34.3 °C
Index of Refraction:	1.685
Molar Refractivity:	107.8±0.5 cm³
#H bond acceptors:	7
#H bond donors:	0
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	2.20
ACD/LogD (pH 5.5):	1.68
ACD/BCF (pH 5.5):	10.89
ACD/KOC (pH 5.5):	185.38
ACD/LogD (pH 7.4):	1.74
ACD/BCF (pH 7.4):	12.36
ACD/KOC (pH 7.4):	210.46
Polar Surface Area:	89 Å²
Polarizability:	42.7±0.5 10^-24cm³
Surface Tension:	56.6±7.0 dyne/cm
Molar Volume:	283.5±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-011  (Modified Grain method)
    Subcooled liquid VP: 4.47E-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):  814.8
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54859 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.896E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -17.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2753
   Biowin2 (Non-Linear Model)     :   0.0076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9503  (months      )
   Biowin4 (Primary Survey Model) :   3.1278  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3832
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2357
 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):  5.96E-007 Pa (4.47E-009 mm Hg)
  Log Koa (Koawin est  ): 18.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.03 
       Octanol/air (Koa) model:  3.39E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.7963 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.859E+004
      Log Koc:  4.947 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.13E+016  hours   (4.708E+014 days)
    Half-Life from Model Lake : 1.233E+017  hours   (5.136E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.36e-010       1.38         1000       
   Water     45.6            1.44e+003    1000       
   Soil      54.3            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.24e+003 hr

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1-(3,4-Dihydro-2(1H)-isoquinolinyl)-2-{[4-methyl-5-(4-morpholinylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone

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