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Search term: C24H29N5O4 (Found by molecular formula)
ChemSpider 2D Image | 1'-Butyl-13-methyl-1,2,3,4,5,5a-hexahydro-2'H,7H,8H-spiro[pyrido[1'',2'':1',2']pyrimido[5',4':5,6]pyrido[1,2-a]azepine-6,5'-pyrimidine]-2',4',6',8(1'H,3'H)-tetrone | C24H29N5O4

1'-Butyl-13-methyl-1,2,3,4,5,5a-hexahydro-2'H,7H,8H-spiro[pyrido[1'',2'':1',2']pyrimido[5',4':5,6]pyrido[1,2-a]azepine-6,5'-pyrimidine]-2',4',6',8(1'H,3'H)-tetrone

  • Molecular FormulaC24H29N5O4
  • Average mass451.518 Da
  • Monoisotopic mass451.221954 Da
  • ChemSpider ID4073428

More details:

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

1'-Butyl-13-methyl-1,2,3,4,5,5a-hexahydro-2'H,7H,8H-spiro[pyrido[1'',2'':1',2']pyrimido[5',4':5,6]pyrido[1,2-a]azepine-6,5'-pyrimidine]-2',4',6',8(1'H,3'H)-tetrone [ACD/IUPAC Name]
Spiro[8H-pyrido[1'',2'':1',2']pyrimido[5',4':5,6]pyrido[1,2-a]azepine-6(7H),5'(2'H)-pyrimidine]-2',4',6',8(1'H,3'H)-tetrone, 1'-butyl-1,2,3,4,5,5a-hexahydro-13-methyl- [ACD/Index Name]
spiro[8H-pyrido[1'',2'':1',2']pyrimido[5',4':5,6]pyrido[1,2-a]azepine-6(7H),5'(4'H)-pyrimidine]-4',6',8(1'H)-trione, 1'-butyl-1,2,3,4,5,5a-hexahydro-2'-hydroxy-13-methyl-
1'-butyl-13-methyl-1,2,3,4,5,5a-hexahydro-1'H-spiro[pyrido[1'',2'':1',2']pyrimido[5',4':5,6]pyrido[1,2-a]azepine-6,5'-pyrimidine]-2',4',6',8(3'H,7H)-tetraone
1'-butyl-2'-hydroxy-13-methyl-1,2,3,4,5,5a-hexahydro-4'H,7H,8H-spiro[pyrido[1'',2'':1',2']pyrimido[5',4':5,6]pyrido[1,2-a]azepine-6,5'-pyrimidine]-4',6',8(1'H)-trione
879463-27-1 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.715
    Molar Refractivity: 122.0±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.45
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 450.18
    ACD/KOC (pH 5.5): 2073.52
    ACD/LogD (pH 7.4): 4.33
    ACD/BCF (pH 7.4): 1127.74
    ACD/KOC (pH 7.4): 5194.30
    Polar Surface Area: 102 Å2
    Polarizability: 48.3±0.5 10-24cm3
    Surface Tension: 62.0±7.0 dyne/cm
    Molar Volume: 310.5±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  791.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  348.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-019  (Modified Grain method)
    Subcooled liquid VP: 5.59E-016 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):  81.26
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.068 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 :   7.82E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.262E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -18.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4620
   Biowin2 (Non-Linear Model)     :   0.0566
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9786  (months      )
   Biowin4 (Primary Survey Model) :   3.2294  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2233
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4410
 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):  7.45E-014 Pa (5.59E-016 mm Hg)
  Log Koa (Koawin est  ): 19.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.03E+007 
       Octanol/air (Koa) model:  2.26E+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 = 223.4932 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.574 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.365000 E-17 cm3/molecule-sec
      Half-Life =     0.156 Days (at 7E11 mol/cm3)
      Half-Life =      3.734 Hrs
   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    :  3.703E+005
      Log Koc:  5.569 

 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 = 0.430 (BCF = 2.694)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  7.82E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.591E+017  hours   (6.629E+015 days)
    Half-Life from Model Lake : 1.736E+018  hours   (7.231E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.000359        0.878        1000       
   Water     35.3            1.44e+003    1000       
   Soil      64.6            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.47e+003 hr

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