ChemSpider 2D Image | 1',3',13-Trimethyl-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 | C22H25N5O4

1',3',13-Trimethyl-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 FormulaC22H25N5O4
  • Average mass423.465 Da
  • Monoisotopic mass423.190643 Da
  • ChemSpider ID4074369

More details:

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

1',3',13-Trimethyl-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, 1,2,3,4,5,5a-hexahydro-1',3',13-trimethyl- [ACD/Index Name]
1',3',13-trimethyl-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
896854-71-0 [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: 595.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 313.9±32.9 °C
    Index of Refraction: 1.732
    Molar Refractivity: 113.5±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 23.85
    ACD/KOC (pH 5.5): 266.75
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 53.40
    ACD/KOC (pH 7.4): 597.30
    Polar Surface Area: 94 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 63.6±7.0 dyne/cm
    Molar Volume: 283.7±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) =  0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  704.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.8E-017  (Modified Grain method)
    Subcooled liquid VP: 1.3E-013 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):  1459
       log Kow used: 0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  678.34 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 :   7.34E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.361E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.21  (KowWin est)
  Log Kaw used:  -18.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3669
   Biowin2 (Non-Linear Model)     :   0.0139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7422  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0008  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2877
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2808
 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):  1.73E-011 Pa (1.3E-013 mm Hg)
  Log Koa (Koawin est  ): 18.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+005 
       Octanol/air (Koa) model:  1.33E+006 
   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 = 217.1691 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 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    :  7.144E+004
      Log Koc:  4.854 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.34E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.641E+017  hours   (6.839E+015 days)
    Half-Life from Model Lake : 1.791E+018  hours   (7.461E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.06e-006       0.898        1000       
   Water     52.7            4.32e+003    1000       
   Soil      47.2            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.54e+003 hr

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