13-Methyl-1'-(4-methylbenzyl)-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 FormulaC₂₈H₂₉N₅O₄
Average mass499.561 Da
Monoisotopic mass499.221954 Da
ChemSpider ID4072946

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Names and Synonyms

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

13-Methyl-1'-(4-methylbenzyl)-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-13-methyl-1'-[(4-methylphenyl)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, 1,2,3,4,5,5a-hexahydro-2'-hydroxy-13-methyl-1'-[(4-methylphenyl)methyl]-

13-methyl-1'-(4-methylbenzyl)-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

2'-hydroxy-13-methyl-1'-(4-methylbenzyl)-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

879447-55-9 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.4±0.1 g/cm³
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:	1.728
Molar Refractivity:	137.8±0.5 cm³
#H bond acceptors:	9
#H bond donors:	1
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	1

ACD/LogP:	6.15
ACD/LogD (pH 5.5):	4.60
ACD/BCF (pH 5.5):	1446.03
ACD/KOC (pH 5.5):	4802.78
ACD/LogD (pH 7.4):	4.97
ACD/BCF (pH 7.4):	3424.35
ACD/KOC (pH 7.4):	11373.49
Polar Surface Area:	102 Å²
Polarizability:	54.6±0.5 10^-24cm³
Surface Tension:	61.9±7.0 dyne/cm
Molar Volume:	346.2±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  852.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-021  (Modified Grain method)
    Subcooled liquid VP: 1.18E-017 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):  8.637
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7258 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 :   2.98E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.750E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -19.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3853
   Biowin2 (Non-Linear Model)     :   0.0085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4992  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8224  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4963
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8825
 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):  1.57E-015 Pa (1.18E-017 mm Hg)
  Log Koa (Koawin est  ): 22.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E+009 
       Octanol/air (Koa) model:  3.58E+009 
   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 = 226.2208 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 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    :  3.845E+006
      Log Koc:  6.585 

 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 = 1.032 (BCF = 10.77)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.391E+018  hours   (1.83E+017 days)
    Half-Life from Model Lake : 4.791E+019  hours   (1.996E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       0.000254        0.87         1000       
   Water     17.1            4.32e+003    1000       
   Soil      82.8            8.64e+003    1000       
   Sediment  0.099           3.89e+004    0          
     Persistence Time: 3.74e+003 hr

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13-Methyl-1'-(4-methylbenzyl)-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

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