ChemSpider 2D Image | 1'-Cyclohexyl-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 | C25H29N5O4


  • Molecular FormulaC25H29N5O4
  • Average mass463.529 Da
  • Monoisotopic mass463.221954 Da
  • ChemSpider ID4071807

More details:

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

1'-Cyclohexyl-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'-cyclohexyl-1,2,3,4,5,5a-hexahydro- [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'-cyclohexyl-1,2,3,4,5,5a-hexahydro-2'-hydroxy-
879447-02-6 [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: 1.768
    Molar Refractivity: 124.4±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.33
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 579.44
    ACD/KOC (pH 5.5): 2732.26
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 1026.01
    ACD/KOC (pH 7.4): 4837.95
    Polar Surface Area: 102 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 71.0±7.0 dyne/cm
    Molar Volume: 299.8±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) =  1.72
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  809.23  (Adapted Stein & Brown method)
        Melting Pt (deg C):  349.84  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.56E-020  (Modified Grain method)
        Subcooled liquid VP: 1.82E-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):  41.8
           log Kow used: 1.72 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  66.559 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.88E-021  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.195E-022 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.72  (KowWin est)
      Log Kaw used:  -18.800  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  20.520
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3478
       Biowin2 (Non-Linear Model)     :   0.0079
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6537  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.9430  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2908
       Biowin6 (MITI Non-Linear Model):   0.0004
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.6762
     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):  2.43E-014 Pa (1.82E-016 mm Hg)
      Log Koa (Koawin est  ): 20.520
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.24E+008 
           Octanol/air (Koa) model:  8.13E+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 = 206.2167 E-12 cm3/molecule-sec
          Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.622 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.910000 E-17 cm3/molecule-sec
          Half-Life =     0.394 Days (at 7E11 mol/cm3)
          Half-Life =      9.452 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    :  1.594E+005
          Log Koc:  5.202 
     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 = 0.622 (BCF = 4.189)
           log Kow used: 1.72 (estimated)
     Volatilization from Water:
        Henry LC:  3.88E-021 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.249E+017  hours   (1.354E+016 days)
        Half-Life from Model Lake : 3.544E+018  hours   (1.477E+017 days)
     Removal In Wastewater Treatment:
        Total removal:               2.06  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.96  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       0.00034         1.1          1000       
       Water     31.4            4.32e+003    1000       
       Soil      68.5            8.64e+003    1000       
       Sediment  0.0956          3.89e+004    0          
         Persistence Time: 2.37e+003 hr

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