ChemSpider 2D Image | 3-[4-(2-Chlorophenyl)-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]-1-(4-morpholinyl)-1-propanone | C21H20ClN5O2S

3-[4-(2-Chlorophenyl)-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]-1-(4-morpholinyl)-1-propanone

  • Molecular FormulaC21H20ClN5O2S
  • Average mass441.934 Da
  • Monoisotopic mass441.102631 Da
  • ChemSpider ID113781

More details:

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

1-Propanone, 3-[4-(2-chlorophenyl)-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]-1-(4-morpholinyl)- [ACD/Index Name]
3-[4-(2-Chlorophenyl)-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]-1-(4-morpholinyl)-1-propanone [ACD/IUPAC Name]
3-[4-(2-Chlorophényl)-6H-thiéno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazépin-2-yl]-1-(4-morpholinyl)-1-propanone [French] [ACD/IUPAC Name]
3-[4-(2-chlorophenyl)-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]-1-(morpholin-4-yl)propan-1-one
3-[4-(2-Chlorphenyl)-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]-1-(4-morpholinyl)-1-propanon [German] [ACD/IUPAC Name]
105219-69-0 [RN]
1-PROPANONE,3-[4-(2-CHLOROPHENYL)-6H-THIENO[3,2-F][1,2,4]TRIAZOLO[4,3-A][1,4]DIAZEPIN-2-YL]-1-(4-MORPHOLINYL)-
3-[4-(2-Chloro-phenyl)-6H-1-thia-5,7,8,9a-tetraaza-cyclopenta[e]azulen-2-yl]-1-morpholin-4-yl-propan-1-one
3-[7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-morpholin-4-ylpropan-1-one
Morpholine, 4-(3-(4-(2-chlorophenyl)-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)-1-oxopropyl)-

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

Web 2105 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 706.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.4±3.0 kJ/mol
Flash Point: 381.1±35.7 °C
Index of Refraction: 1.747
Molar Refractivity: 118.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.35
ACD/KOC (pH 5.5): 390.92
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.38
ACD/KOC (pH 7.4): 391.20
Polar Surface Area: 101 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 63.5±7.0 dyne/cm
Molar Volume: 291.2±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-013  (Modified Grain method)
    Subcooled liquid VP: 9.91E-011 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):  2.993
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7153 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 :   3.53E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.654E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -17.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2722
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8782  (months      )
   Biowin4 (Primary Survey Model) :   3.1719  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4021
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5471
 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):  1.32E-008 Pa (9.91E-011 mm Hg)
  Log Koa (Koawin est  ): 19.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  227 
       Octanol/air (Koa) model:  1.42E+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 = 100.4248 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.278 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    :  1.311E+006
      Log Koc:  6.118 

 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 = 0.777 (BCF = 5.981)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.487E+016  hours   (1.453E+015 days)
    Half-Life from Model Lake : 3.804E+017  hours   (1.585E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       4.16e-009       2.56         1000       
   Water     24.9            1.44e+003    1000       
   Soil      75              2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.82e+003 hr

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