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Search term: MLBKAWUUTRCDFS-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 2-{3-[4-(2-Chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]-2-propyn-1-yl}-3,4-dihydro-1(2H)-isoquinolinone | C27H20ClN5OS

2-{3-[4-(2-Chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]-2-propyn-1-yl}-3,4-dihydro-1(2H)-isoquinolinone

  • Molecular FormulaC27H20ClN5OS
  • Average mass497.999 Da
  • Monoisotopic mass497.107697 Da
  • ChemSpider ID14594867

More details:

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

1(2H)-Isoquinolinone, 2-[3-[4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]-2-propyn-1-yl]-3,4-dihydro- [ACD/Index Name]
2-{3-[4-(2-Chlorophényl)-9-méthyl-6H-thiéno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazépin-2-yl]-2-propyn-1-yl}-3,4-dihydro-1(2H)-isoquinoléinone [French] [ACD/IUPAC Name]
2-{3-[4-(2-Chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]-2-propyn-1-yl}-3,4-dihydro-1(2H)-isoquinolinone [ACD/IUPAC Name]
2-{3-[4-(2-Chlorphenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]-2-propin-1-yl}-3,4-dihydro-1(2H)-isochinolinon [German] [ACD/IUPAC Name]
2-{3-[4-(2-Chloro-phenyl)-9-methyl-6H-1-thia-5,7,8,9a-tetraaza-cyclopenta[e]azulen-2-yl]-prop-2-ynyl}-3,4-dihydro-2H-isoquinolin-1-one
2-{3-[4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]prop-2-yn-1-yl}-3,4-dihydroisoquinolin-1(2H)-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL280683/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 768.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.9±3.0 kJ/mol
Flash Point: 418.6±35.7 °C
Index of Refraction: 1.740
Molar Refractivity: 141.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 216.83
ACD/KOC (pH 5.5): 1635.61
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 217.04
ACD/KOC (pH 7.4): 1637.17
Polar Surface Area: 92 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 58.4±7.0 dyne/cm
Molar Volume: 351.6±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-016  (Modified Grain method)
    Subcooled liquid VP: 3.57E-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):  0.01277
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00038273 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.550E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -17.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6475
   Biowin2 (Non-Linear Model)     :   0.0968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6881  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0323  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5635
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5879
 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):  4.76E-011 Pa (3.57E-013 mm Hg)
  Log Koa (Koawin est  ): 21.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.3E+004 
       Octanol/air (Koa) model:  2.08E+009 
   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 =  66.2975 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.936 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   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    :  1.844E+008
      Log Koc:  8.266 

 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 = 2.593 (BCF = 391.3)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.5E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.376E+016  hours   (9.898E+014 days)
    Half-Life from Model Lake : 2.592E+017  hours   (1.08E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       5.07e-007       3.85         1000       
   Water     3.79            4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  3.35            3.89e+004    0          
     Persistence Time: 8.35e+003 hr

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