Found 1701 results

Search term: MF = 'C_{28}H_{29}N_{5}O_{4}'
ChemSpider 2D Image | 3-Benzyl-1',3',12-trimethyl-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 | C28H29N5O4

3-Benzyl-1',3',12-trimethyl-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 FormulaC28H29N5O4
  • Average mass499.561 Da
  • Monoisotopic mass499.221954 Da
  • ChemSpider ID579918

More details:

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

3-Benzyl-1',3',12-trimethyl-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',12-trimethyl-3-(phenylmethyl)- [ACD/Index Name]
3-benzyl-1',3',12-trimethyl-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
896824-05-8 [RN]
cid_666447

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

MLS000083386 [DBID]
SMR000047624 [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: 663.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.6±3.0 kJ/mol
    Flash Point: 355.2±34.3 °C
    Index of Refraction: 1.718
    Molar Refractivity: 138.6±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 3.61
    ACD/BCF (pH 5.5): 266.25
    ACD/KOC (pH 5.5): 1500.17
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 596.18
    ACD/KOC (pH 7.4): 3359.13
    Polar Surface Area: 94 Å2
    Polarizability: 54.9±0.5 10-24cm3
    Surface Tension: 60.0±7.0 dyne/cm
    Molar Volume: 351.4±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  783.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  345.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-019  (Modified Grain method)
    Subcooled liquid VP: 9.08E-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):  19.33
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9058 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 :   5.93E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.937E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -19.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5134
   Biowin2 (Non-Linear Model)     :   0.0491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5212  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8273  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5557
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3821
 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):  1.21E-013 Pa (9.08E-016 mm Hg)
  Log Koa (Koawin est  ): 21.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48E+007 
       Octanol/air (Koa) model:  7E+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 = 223.9469 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 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    :  2.644E+006
      Log Koc:  6.422 

 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 = 0.717 (BCF = 5.211)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.207E+018  hours   (9.195E+016 days)
    Half-Life from Model Lake : 2.407E+019  hours   (1.003E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       9.27e-006       0.877        1000       
   Water     27.9            4.32e+003    1000       
   Soil      72              8.64e+003    1000       
   Sediment  0.0948          3.89e+004    0          
     Persistence Time: 2.62e+003 hr

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