ChemSpider 2D Image | 6,8-Dimethyl-5,7-dioxo-3-(2-phenylethyl)-1,2,3,4,5,6,7,8-octahydropyrimido[4,5-d]pyrimidin-3-ium | C16H21N4O2

6,8-Dimethyl-5,7-dioxo-3-(2-phenylethyl)-1,2,3,4,5,6,7,8-octahydropyrimido[4,5-d]pyrimidin-3-ium

  • Molecular FormulaC16H21N4O2
  • Average mass301.363 Da
  • Monoisotopic mass301.165894 Da
  • ChemSpider ID4243067

  • Charge - Charge

More details:

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

6,8-Dimethyl-5,7-dioxo-3-(2-phenylethyl)-1,2,3,4,5,6,7,8-octahydropyrimido[4,5-d]pyrimidin-3-ium [ACD/IUPAC Name]
6,8-Dimethyl-5,7-dioxo-3-(2-phenylethyl)-1,2,3,4,5,6,7,8-octahydropyrimido[4,5-d]pyrimidin-3-ium [German] [ACD/IUPAC Name]
6,8-Diméthyl-5,7-dioxo-3-(2-phényléthyl)-1,2,3,4,5,6,7,8-octahydropyrimido[4,5-d]pyrimidin-3-ium [French] [ACD/IUPAC Name]
Pyrimido[4,5-d]pyrimidinium, 1,2,3,4,5,6,7,8-octahydro-6,8-dimethyl-5,7-dioxo-3-(2-phenylethyl)- [ACD/Index Name]

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

ZINC00070175 [DBID]

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

Density:
Boiling Point: 452.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 227.6±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.51
ACD/KOC (pH 5.5): 144.94
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 7.94
ACD/KOC (pH 7.4): 153.37
Polar Surface Area: 57 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-010  (Modified Grain method)
    Subcooled liquid VP: 2.18E-008 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):  311.1
       log Kow used: 0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7179.2 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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.668E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7359
   Biowin2 (Non-Linear Model)     :   0.5017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2522  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1060  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1579
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8154
 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):  2.91E-006 Pa (2.18E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.1210 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.509 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2799
      Log Koc:  3.447 

 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: 0.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.804E+009  hours   (1.585E+008 days)
    Half-Life from Model Lake : 4.149E+010  hours   (1.729E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.000213        0.977        1000       
   Water     45.1            900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 990 hr

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