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

Molecular FormulaC₂₁H₂₂N₄OS
Average mass378.491 Da
Monoisotopic mass378.151428 Da
ChemSpider ID1020386

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Names and Synonyms
Database ID(s)

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

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

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

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

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

1-(3,4-Dihydro-1H-isoquinolin-2-yl)-2-(5-methyl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone

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

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

2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl 5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl sulfide

675195-53-6 [RN]

AC1LNYT0

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

AH-487/42368826 [DBID]

MLS000336341 [DBID]

SMR000253895 [DBID]

ZINC00983627 [DBID]

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:	1.3±0.1 g/cm³
Boiling Point:	623.1±65.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization:	92.3±3.0 kJ/mol
Flash Point:	330.6±34.3 °C
Index of Refraction:	1.672
Molar Refractivity:	111.4±0.5 cm³
#H bond acceptors:	5
#H bond donors:	0
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	4.92
ACD/LogD (pH 5.5):	4.17
ACD/BCF (pH 5.5):	865.60
ACD/KOC (pH 5.5):	4406.66
ACD/LogD (pH 7.4):	4.17
ACD/BCF (pH 7.4):	865.75
ACD/KOC (pH 7.4):	4407.45
Polar Surface Area:	76 Å²
Polarizability:	44.2±0.5 10^-24cm³
Surface Tension:	50.7±7.0 dyne/cm
Molar Volume:	297.5±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-011  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  1.405
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.035 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.061E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -15.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9415
   Biowin2 (Non-Linear Model)     :   0.8866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0840  (months      )
   Biowin4 (Primary Survey Model) :   3.3015  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1808
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4619
 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):  3.73E-007 Pa (2.8E-009 mm Hg)
  Log Koa (Koawin est  ): 19.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04 
       Octanol/air (Koa) model:  1.22E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.5795 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.442E+006
      Log Koc:  6.537 

 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 = 2.430 (BCF = 268.9)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  5.67E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.009E+014  hours   (8.371E+012 days)
    Half-Life from Model Lake : 2.192E+015  hours   (9.131E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       1.28e-008       6.33         1000       
   Water     8.41            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.92            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

Click to predict properties on the Chemicalize site

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

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