Found 1701 results

Search term: MF = 'C_{28}H_{29}N_{5}O_{4}'
ChemSpider 2D Image | spiro[6H,7H-benzo[a]pyrido[1',2':1,2]pyrimido[4,5-f]quinolizine-5(15H),5'(4'H)-pyrimidine]-4',6',7(1'H)-trione, 4b,16-dihydro-2'-hydroxy-12-methyl-1'-pentyl- | C28H29N5O4

spiro[6H,7H-benzo[a]pyrido[1',2':1,2]pyrimido[4,5-f]quinolizine-5(15H),5'(4'H)-pyrimidine]-4',6',7(1'H)-trione, 4b,16-dihydro-2'-hydroxy-12-methyl-1'-pentyl-

  • Molecular FormulaC28H29N5O4
  • Average mass499.561 Da
  • Monoisotopic mass499.221954 Da
  • ChemSpider ID4156239

More details:

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

12-Methyl-1'-pentyl-15,16-dihydro-2'H,4bH,6H,7H-spiro[pyrido[1'',2'':1',2']pyrimido[5',4':5,6]pyrido[2,1-a]isoquinoline-5,5'-pyrimidine]-2',4',6',7(1'H,3'H)-tetrone [ACD/IUPAC Name]
Spiro[6H,7H-benzo[a]pyrido[1',2':1,2]pyrimido[4,5-f]quinolizine-5(15H),5'(2'H)-pyrimidine]-2',4',6',7(1'H,3'H)-tetrone, 4b,16-dihydro-12-methyl-1'-pentyl- [ACD/Index Name]
spiro[6H,7H-benzo[a]pyrido[1',2':1,2]pyrimido[4,5-f]quinolizine-5(15H),5'(4'H)-pyrimidine]-4',6',7(1'H)-trione, 4b,16-dihydro-2'-hydroxy-12-methyl-1'-pentyl-
12-methyl-1'-pentyl-15,16-dihydro-1'H,4bH-spiro[pyrido[1'',2'':1',2']pyrimido[5',4':5,6]pyrido[2,1-a]isoquinoline-5,5'-pyrimidine]-2',4',6',7(3'H,6H)-tetraone
2'-hydroxy-12-methyl-1'-pentyl-15,16-dihydro-4'H,4bH,6H,7H-spiro[pyrido[1'',2'':1',2']pyrimido[5',4':5,6]pyrido[2,1-a]isoquinoline-5,5'-pyrimidine]-4',6',7(1'H)-trione
879452-78-5 [RN]

    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: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.77
    ACD/LogD (pH 5.5): 5.45
    ACD/BCF (pH 5.5): 7404.99
    ACD/KOC (pH 5.5): 18114.19
    ACD/LogD (pH 7.4): 5.60
    ACD/BCF (pH 7.4): 10468.33
    ACD/KOC (pH 7.4): 25607.78
    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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  849.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-021  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  13.38
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65605 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]:  1.385E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -19.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4938
   Biowin2 (Non-Linear Model)     :   0.0512
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7975  (months      )
   Biowin4 (Primary Survey Model) :   3.0915  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4407
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4448
 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):  1.93E-015 Pa (1.45E-017 mm Hg)
  Log Koa (Koawin est  ): 21.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E+009 
       Octanol/air (Koa) model:  2.16E+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 = 215.8757 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 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    :  4.198E+006
      Log Koc:  6.623 

 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 = 0.861 (BCF = 7.26)
       log Kow used: 2.03 (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:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.000409        0.902        1000       
   Water     22.6            1.44e+003    1000       
   Soil      77.3            2.88e+003    1000       
   Sediment  0.0925          1.3e+004     0          
     Persistence Time: 1.91e+003 hr

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