ChemSpider 2D Image | Binospirone | C20H26N2O4

Binospirone

  • Molecular FormulaC20H26N2O4
  • Average mass358.431 Da
  • Monoisotopic mass358.189270 Da
  • ChemSpider ID54766

More details:






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

(±)-8-(2-((2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)amino)ethyl)-8-azaspiro[4.5]decane-7,9-dione
(±)-N-(2-((1,4-Benzodioxan-2-ylmethyl)amino)ethyl)-1,1-cyclopentanediacetimide
102908-59-8 [RN]
8-{2-[(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)amino]ethyl}-8-azaspiro[4.5]decan-7,9-dion [German] [ACD/IUPAC Name]
8-{2-[(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)amino]ethyl}-8-azaspiro[4.5]decane-7,9-dione [ACD/IUPAC Name]
8-{2-[(2,3-Dihydro-1,4-benzodioxin-2-ylméthyl)amino]éthyl}-8-azaspiro[4.5]décane-7,9-dione [French] [ACD/IUPAC Name]
8-Azaspiro[4.5]decane-7,9-dione, 8-[2-[[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]amino]ethyl]- [ACD/Index Name]
Binospirone [Wiki]
MDL-73,005-EF
MDL 73005 EF

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

Density: 1.3±0.1 g/cm3
Boiling Point: 553.6±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 288.6±28.2 °C
Index of Refraction: 1.598
Molar Refractivity: 96.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.65
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 29.58
ACD/KOC (pH 7.4): 313.53
Polar Surface Area: 68 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 283.5±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.87E-012  (Modified Grain method)
    Subcooled liquid VP: 1.16E-009 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):  69.38
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  228.15 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 :   4.54E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.990E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -12.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8106
   Biowin2 (Non-Linear Model)     :   0.8584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1031  (months      )
   Biowin4 (Primary Survey Model) :   3.3747  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4688
   Biowin6 (MITI Non-Linear Model):   0.1459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0692
 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):  1.55E-007 Pa (1.16E-009 mm Hg)
  Log Koa (Koawin est  ): 14.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.4 
       Octanol/air (Koa) model:  219 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.9315 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.839 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.173E+004
      Log Koc:  4.069 

 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 = 1.013 (BCF = 10.3)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.442E+011  hours   (1.017E+010 days)
    Half-Life from Model Lake : 2.664E+012  hours   (1.11E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       3.54e-005       1.68         1000       
   Water     18.8            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  0.1             1.3e+004     0          
     Persistence Time: 2.11e+003 hr




                    

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