ChemSpider 2D Image | BMY-7,378 | C22H31N3O3

BMY-7,378

  • Molecular FormulaC22H31N3O3
  • Average mass385.500 Da
  • Monoisotopic mass385.236542 Da
  • ChemSpider ID2325

More details:






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

08EI0K81OL
21102-94-3 [RN]
8-(2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl)-8-azaspiro[4.5]decane-7,9-dione
8-{2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl}-8-azaspiro[4.5]decan-7,9-dion [German] [ACD/IUPAC Name]
8-{2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl}-8-azaspiro[4.5]decane-7,9-dione [ACD/IUPAC Name]
8-{2-[4-(2-Méthoxyphényl)-1-pipérazinyl]éthyl}-8-azaspiro[4.5]décane-7,9-dione [French] [ACD/IUPAC Name]
8-Azaspiro[4.5]decane-7,9-dione, 8-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]- [ACD/Index Name]
BMY-7,378 [Wiki]
BMY7378
BMY-7378 FREE BASE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BMY 7378 [DBID]
BMY-7378 [DBID]
Lopac-B-134 [DBID]
NCGC00015126-01 [DBID]
NCGC00024935-01 [DBID]
Tocris-1006 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 585.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 307.9±30.1 °C
Index of Refraction: 1.606
Molar Refractivity: 108.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 5.98
ACD/KOC (pH 5.5): 45.65
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 141.67
ACD/KOC (pH 7.4): 1081.10
Polar Surface Area: 53 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 56.1±5.0 dyne/cm
Molar Volume: 314.3±5.0 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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-012  (Modified Grain method)
    Subcooled liquid VP: 4.31E-010 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):  22.39
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1114.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.965E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -12.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1015
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5674  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6392  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0122
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0793
 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):  5.75E-008 Pa (4.31E-010 mm Hg)
  Log Koa (Koawin est  ): 15.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  52.2 
       Octanol/air (Koa) model:  912 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 272.0715 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.305 Min
   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    :  1.167E+004
      Log Koc:  4.067 

 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 = 1.307 (BCF = 20.26)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.289E+011  hours   (1.787E+010 days)
    Half-Life from Model Lake : 4.679E+012  hours   (1.95E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       2.41e-005       0.943        1000       
   Water     10.6            4.32e+003    1000       
   Soil      89.2            8.64e+003    1000       
   Sediment  0.12            3.89e+004    0          
     Persistence Time: 5.12e+003 hr




                    

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