ChemSpider 2D Image | 6-benzyl-1,3-dimethyl-5H,7H,8H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione | C15H18N4O2

6-benzyl-1,3-dimethyl-5H,7H,8H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione

  • Molecular FormulaC15H18N4O2
  • Average mass286.329 Da
  • Monoisotopic mass286.142975 Da
  • ChemSpider ID137135

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

6-benzyl-1,3-dimethyl-1H,2H,3H,4H,5H,6H,7H,8H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione
6-Benzyl-1,3-dimethyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
6-Benzyl-1,3-dimethyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione [ACD/IUPAC Name]
6-Benzyl-1,3-diméthyl-5,6,7,8-tétrahydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione [French] [ACD/IUPAC Name]
6-benzyl-1,3-dimethyl-5H,7H,8H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione
Pyrimido(4,5-d)pyrimidine-2,4(1H,3H)-dione, 5,6,7,8-tetrahydro-1,3-dimethyl-6-(phenylmethyl)-
Pyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione, 5,6,7,8-tetrahydro-1,3-dimethyl-6-(phenylmethyl)- [ACD/Index Name]
1,3-dimethyl-2,4-dioxo-6-benzyl-1,2,3,4,5,6,7,8-octahydropyrimido(4,5-d)pyrimidine
1,3-DIMETHYL-2,4-DIOXO-6-BENZYL-1,2,3,4,5,6,7,8-OCTAHYDROPYRIMIDO[4,5-D]PYRIMIDINE
1,3-dimethyl-6-benzyl-1,3,5,6,7,8-hexahydro-6,8-diazaquinazoline-2,4-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS129493 [DBID]
AIDS-129493 [DBID]
EU-0047218 [DBID]
NSC 350009 [DBID]
NSC350009 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 433.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.0±3.0 kJ/mol
    Flash Point: 216.1±31.5 °C
    Index of Refraction: 1.662
    Molar Refractivity: 79.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.25
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 6.28
    ACD/KOC (pH 5.5): 129.25
    ACD/LogD (pH 7.4): 1.36
    ACD/BCF (pH 7.4): 6.33
    ACD/KOC (pH 7.4): 130.40
    Polar Surface Area: 56 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 62.6±5.0 dyne/cm
    Molar Volume: 214.4±5.0 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) =  0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-010  (Modified Grain method)
    Subcooled liquid VP: 4.28E-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):  636.2
       log Kow used: 0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23568 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]:  2.831E-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)         :   0.6879
   Biowin2 (Non-Linear Model)     :   0.4083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3581  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1948  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1656
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7270
 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):  5.71E-006 Pa (4.28E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.526 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.9743 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 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): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1517
      Log Koc:  3.181 

 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: 0.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:   3.5E+009  hours   (1.458E+008 days)
    Half-Life from Model Lake : 3.818E+010  hours   (1.591E+009 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       0.000116        0.989        1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr

    Click to predict properties on the Chemicalize site


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