ChemSpider 2D Image | 1-Ethyl-1',2,10-trimethyl-2H,2'H,4H-spiro[dipyrido[1,2-a:2',3'-d]pyrimidine-3,5'-pyrimidine]-2',4',5,6'(1H,1'H,3'H)-tetrone | C19H21N5O4

1-Ethyl-1',2,10-trimethyl-2H,2'H,4H-spiro[dipyrido[1,2-a:2',3'-d]pyrimidine-3,5'-pyrimidine]-2',4',5,6'(1H,1'H,3'H)-tetrone

  • Molecular FormulaC19H21N5O4
  • Average mass383.401 Da
  • Monoisotopic mass383.159363 Da
  • ChemSpider ID4076988

More details:






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

1-Ethyl-1',2,10-trimethyl-2H,2'H,4H-spiro[dipyrido[1,2-a:2',3'-d]pyrimidine-3,5'-pyrimidine]-2',4',5,6'(1H,1'H,3'H)-tetrone [ACD/IUPAC Name]
spiro[2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3(5H),5'(2'H)-pyrimidine]-2',4',5(3'H)-trione, 1-ethyl-1,4-dihydro-6'-hydroxy-2,3',10-trimethyl-
Spiro[2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3(5H),5'(2'H)-pyrimidine]-2',4',5,6'(1'H,3'H)-tetrone, 1-ethyl-1,4-dihydro-1',2,10-trimethyl- [ACD/Index Name]
1'-ethyl-1,2',10'-trimethylspiro[1,3-diazinane-5,3'-2,4-dihydrodipyrido[4,3-b:1',2'-f]pyrimidine]-2,4,5',6-tetrone
1-ethyl-6'-hydroxy-2,3',10-trimethyl-2H,2'H,4H-spiro[dipyrido[1,2-a:2',3'-d]pyrimidine-3,5'-pyrimidine]-2',4',5(1H,3'H)-trione
879432-42-5 [RN]
C19H21N5O4

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.716
Molar Refractivity: 101.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.52
ACD/KOC (pH 5.5): 469.59
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 34.85
ACD/KOC (pH 7.4): 424.82
Polar Surface Area: 102 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 60.9±7.0 dyne/cm
Molar Volume: 257.1±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) =  -0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  725.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-017  (Modified Grain method)
    Subcooled liquid VP: 3.35E-014 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):  1.106e+004
       log Kow used: -0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5695.8 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 :   4.30E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.617E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.53  (KowWin est)
  Log Kaw used:  -18.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3860
   Biowin2 (Non-Linear Model)     :   0.0244
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8308  (months      )
   Biowin4 (Primary Survey Model) :   3.0586  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2173
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7343
 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):  4.47E-012 Pa (3.35E-014 mm Hg)
  Log Koa (Koawin est  ): 18.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E+005 
       Octanol/air (Koa) model:  4.12E+005 
   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 = 258.9385 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.741 Min
   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    :  1.423E+004
      Log Koc:  4.153 

 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: -0.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.666E+017  hours   (1.111E+016 days)
    Half-Life from Model Lake : 2.908E+018  hours   (1.212E+017 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       3.4e-006        0.783        1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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