ChemSpider 2D Image | BMS-488043 | C22H22N4O5

BMS-488043

  • Molecular FormulaC22H22N4O5
  • Average mass422.434 Da
  • Monoisotopic mass422.159027 Da
  • ChemSpider ID443361

More details:






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

BMS-488043
1-(4-Benzoyl-1-piperazinyl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-1,2-ethandion [German] [ACD/IUPAC Name]
1-(4-Benzoyl-1-piperazinyl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-1,2-ethanedione [ACD/IUPAC Name]
1-(4-Benzoyl-1-pipérazinyl)-2-(4,7-diméthoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-1,2-éthanedione [French] [ACD/IUPAC Name]
1,2-ethanedione, 1-(4-benzoyl-1-piperazinyl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)- [ACD/Index Name]
452296-83-2 [RN]
BMS488043
Piperazine, 1-benzoyl-4-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-1,2-dioxoethyl]-
1-(4,7-dimethoxy-1H-pyrrolo[5,4-c]pyridin-3-yl)-2-(4-phenylcarbonylpiperazin-1-yl)ethane-1,2-dione
1-(4,7-dimethoxy-1H-pyrrolo[5,4-c]pyridin-3-yl)-2-[4-(oxo-phenylmethyl)-1-piperazinyl]ethane-1,2-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MKS21EJ435 [DBID]
AIDS171276 [DBID]
AIDS-171276 [DBID]
UNII:MKS21EJ435 [DBID]
UNII-MKS21EJ435 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 672.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.8±3.0 kJ/mol
Flash Point: 360.7±34.3 °C
Index of Refraction: 1.651
Molar Refractivity: 113.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.20
ACD/LogD (pH 5.5): -0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.90
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.54
ACD/KOC (pH 7.4): 42.71
Polar Surface Area: 105 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 63.7±3.0 dyne/cm
Molar Volume: 309.9±3.0 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) =  0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-014  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  740.5
       log Kow used: 0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13643 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.944E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (KowWin est)
  Log Kaw used:  -20.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3586
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0630  (months      )
   Biowin4 (Primary Survey Model) :   3.8082  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2363
   Biowin6 (MITI Non-Linear Model):   0.0315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0327
 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):  1.83E-009 Pa (1.37E-011 mm Hg)
  Log Koa (Koawin est  ): 21.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E+003 
       Octanol/air (Koa) model:  5.56E+008 
   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 = 252.2773 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.509 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    :  2.755E+004
      Log Koc:  4.440 

 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: 0.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.07E+019  hours   (1.279E+018 days)
    Half-Life from Model Lake : 3.349E+020  hours   (1.395E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5.48e-011       1.02         1000       
   Water     47              1.44e+003    1000       
   Soil      52.9            2.88e+003    1000       
   Sediment  0.0946          1.3e+004     0          
     Persistence Time: 1.21e+003 hr




                    

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