ChemSpider 2D Image | bepafant | C23H22ClN5O2S

bepafant

  • Molecular FormulaC23H22ClN5O2S
  • Average mass467.971 Da
  • Monoisotopic mass467.118286 Da
  • ChemSpider ID59331

More details:

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

[6-(2-Chlorophenyl)-1-methyl-8,9-dihydro-4H,7H-cyclopenta[4,5]thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl](4-morpholinyl)methanone [ACD/IUPAC Name]
[6-(2-Chlorophényl)-1-méthyl-8,9-dihydro-4H,7H-cyclopenta[4,5]thiéno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazépin-8-yl](4-morpholinyl)méthanone [French] [ACD/IUPAC Name]
[6-(2-Chlorophenyl)-1-methyl-8,9-dihydro-4H,7H-cyclopenta[4,5]thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl](morpholin-4-yl)methanone
[6-(2-Chlorophenyl)-8,9-dihydro-1-methyl-4H,7H-cyclopenta[4,5]thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-4-morpholinylmethanone
[6-(2-Chlorphenyl)-1-methyl-8,9-dihydro-4H,7H-cyclopenta[4,5]thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl](4-morpholinyl)methanon [German] [ACD/IUPAC Name]
114776-28-2 [RN]
4-((6-(o-chlorophenyl)-8,9-dihydro-1-methyl-4h,7h-cyclopenta[4,5]thieno[3,2-f]-s-triazolo[4,3-a][1,4]diazepin-8-yl)carbonyl)morpholine
bepafant [INN]
BEPAFANT, (R)-
BEPAFANT, (S)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6366 [DBID]
9XY29AE2W1 [DBID]
G1VX7M539J [DBID]
Web 2170 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 744.5±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 108.6±3.0 kJ/mol
    Flash Point: 404.1±35.7 °C
    Index of Refraction: 1.793
    Molar Refractivity: 124.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.41
    ACD/LogD (pH 5.5): 2.29
    ACD/BCF (pH 5.5): 32.52
    ACD/KOC (pH 5.5): 420.53
    ACD/LogD (pH 7.4): 2.29
    ACD/BCF (pH 7.4): 32.56
    ACD/KOC (pH 7.4): 421.13
    Polar Surface Area: 101 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 65.8±7.0 dyne/cm
    Molar Volume: 293.9±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-013  (Modified Grain method)
    Subcooled liquid VP: 5.29E-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):  2.314
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4755 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.600E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -18.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3140
   Biowin2 (Non-Linear Model)     :   0.0052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7436  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0644  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4748
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8345
 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):  7.05E-009 Pa (5.29E-011 mm Hg)
  Log Koa (Koawin est  ): 20.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  425 
       Octanol/air (Koa) model:  3.15E+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 =  64.7083 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.984 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    :  3.351E+006
      Log Koc:  6.525 

 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 = 0.723 (BCF = 5.288)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.392E+016  hours   (3.913E+015 days)
    Half-Life from Model Lake : 1.025E+018  hours   (4.269E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       2.11e-009       3.97         1000       
   Water     27.6            4.32e+003    1000       
   Soil      72.3            8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.64e+003 hr

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