ChemSpider 2D Image | 3-Benzyl-1',3'-dimethyl-2,3,4,4a-tetrahydro-1H,2'H,6H,7H-spiro[pyrido[1',2':1,2]pyrimido[5,4-c]quinolizine-5,5'-pyrimidine]-2',4',6',7(1'H,3'H)-tetrone | C27H27N5O4

3-Benzyl-1',3'-dimethyl-2,3,4,4a-tetrahydro-1H,2'H,6H,7H-spiro[pyrido[1',2':1,2]pyrimido[5,4-c]quinolizine-5,5'-pyrimidine]-2',4',6',7(1'H,3'H)-tetrone

  • Molecular FormulaC27H27N5O4
  • Average mass485.534 Da
  • Monoisotopic mass485.206299 Da
  • ChemSpider ID580578

More details:

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

3-Benzyl-1',3'-dimethyl-2,3,4,4a-tetrahydro-1H,2'H,6H,7H-spiro[pyrido[1',2':1,2]pyrimido[5,4-c]quinolizine-5,5'-pyrimidine]-2',4',6',7(1'H,3'H)-tetrone [ACD/IUPAC Name]
Spiro[1H,7H-pyrido[1',2':1,2]pyrimido[5,4-c]quinolizine-5(6H),5'(2'H)-pyrimidine]-2',4',6',7(1'H,3'H)-tetrone, 2,3,4,4a-tetrahydro-1',3'-dimethyl-3-(phenylmethyl)- [ACD/Index Name]
3-benzyl-1',3'-dimethyl-2,3,4,4a-tetrahydro-1H,1'H-spiro[pyrido[1',2':1,2]pyrimido[5,4-c]quinolizine-5,5'-pyrimidine]-2',4',6',7(3'H,6H)-tetraone
899406-07-6 [RN]
AC1LDHIL
AGN-PC-0JUNN7
AKOS005499407
CHEMBL1537275
MLS000829622
MolPort-002-645-301
More...

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

MLS000083388 [DBID]
SMR000048460 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 658.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.0±3.0 kJ/mol
    Flash Point: 352.3±34.3 °C
    Index of Refraction: 1.730
    Molar Refractivity: 134.1±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 141.28
    ACD/KOC (pH 5.5): 1034.06
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 239.19
    ACD/KOC (pH 7.4): 1750.70
    Polar Surface Area: 94 Å2
    Polarizability: 53.2±0.5 10-24cm3
    Surface Tension: 62.9±7.0 dyne/cm
    Molar Volume: 336.2±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  773.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  340.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-019  (Modified Grain method)
    Subcooled liquid VP: 1.77E-015 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):  69.71
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8813 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 :   3.78E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.216E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -19.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5201
   Biowin2 (Non-Linear Model)     :   0.0593
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5522  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8476  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5082
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3760
 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):  2.36E-013 Pa (1.77E-015 mm Hg)
  Log Koa (Koawin est  ): 21.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27E+007 
       Octanol/air (Koa) model:  3.1E+008 
   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 = 195.0109 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.658 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    :  1.599E+006
      Log Koc:  6.204 

 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 = 0.296 (BCF = 1.975)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.413E+018  hours   (1.422E+017 days)
    Half-Life from Model Lake : 3.723E+019  hours   (1.551E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       4.13e-006       1.16         1000       
   Water     42.2            4.32e+003    1000       
   Soil      57.7            8.64e+003    1000       
   Sediment  0.0999          3.89e+004    0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement