ChemSpider 2D Image | 8-(4-{[(3R)-5-Methoxy-3,4-dihydro-2H-chromen-3-yl](propyl)amino}butyl)-8-azaspiro[4.5]decane-7,9-dione | C26H38N2O4

8-(4-{[(3R)-5-Methoxy-3,4-dihydro-2H-chromen-3-yl](propyl)amino}butyl)-8-azaspiro[4.5]decane-7,9-dione

  • Molecular FormulaC26H38N2O4
  • Average mass442.591 Da
  • Monoisotopic mass442.283173 Da
  • ChemSpider ID175352
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

8-(4-{[(3R)-5-Methoxy-3,4-dihydro-2H-chromen-3-yl](propyl)amino}butyl)-8-azaspiro[4.5]decan-7,9-dion [German] [ACD/IUPAC Name]
8-(4-{[(3R)-5-Methoxy-3,4-dihydro-2H-chromen-3-yl](propyl)amino}butyl)-8-azaspiro[4.5]decane-7,9-dione [ACD/IUPAC Name]
8-(4-{[(3R)-5-Méthoxy-3,4-dihydro-2H-chromén-3-yl](propyl)amino}butyl)-8-azaspiro[4.5]décane-7,9-dione [French] [ACD/IUPAC Name]
8-Azaspiro[4.5]decane-7,9-dione, 8-[4-[[(3R)-3,4-dihydro-5-methoxy-2H-1-benzopyran-3-yl]propylamino]butyl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 629.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 334.5±31.5 °C
Index of Refraction: 1.572
Molar Refractivity: 124.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.42
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 9.74
ACD/KOC (pH 5.5): 33.14
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 478.83
ACD/KOC (pH 7.4): 1629.74
Polar Surface Area: 59 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 378.7±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.49E-014  (Modified Grain method)
    Subcooled liquid VP: 3.96E-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):  0.1531
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30897 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 :   3.42E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.610E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -11.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4661
   Biowin2 (Non-Linear Model)     :   0.1045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5631  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8534  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1854
   Biowin6 (MITI Non-Linear Model):   0.0249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4289
 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):  5.28E-009 Pa (3.96E-011 mm Hg)
  Log Koa (Koawin est  ): 16.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  568 
       Octanol/air (Koa) model:  9.2E+003 
   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 = 403.2181 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.099 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    :  3.058E+005
      Log Koc:  5.485 

 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 = 2.938 (BCF = 867.2)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.602E+010  hours   (1.501E+009 days)
    Half-Life from Model Lake : 3.929E+011  hours   (1.637E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.00156         0.637        1000       
   Water     3.83            4.32e+003    1000       
   Soil      86.4            8.64e+003    1000       
   Sediment  9.82            3.89e+004    0          
     Persistence Time: 7.43e+003 hr




                    

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