ChemSpider 2D Image | (4R,4aS,5R,8aS)-1,6-Diisopropyl-4-methyl-5-phenylhexahydropyrimido[4,5-d]pyrimidine-2,7(1H,3H)-dione | C19H28N4O2

(4R,4aS,5R,8aS)-1,6-Diisopropyl-4-methyl-5-phenylhexahydropyrimido[4,5-d]pyrimidine-2,7(1H,3H)-dione

  • Molecular FormulaC19H28N4O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5326937

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4R,4aS,5R,8aS)-1,6-Diisopropyl-4-methyl-5-phenylhexahydropyrimido[4,5-d]pyrimidin-2,7(1H,3H)-dion [German] [ACD/IUPAC Name]
(4R,4aS,5R,8aS)-1,6-Diisopropyl-4-methyl-5-phenylhexahydropyrimido[4,5-d]pyrimidine-2,7(1H,3H)-dione [ACD/IUPAC Name]
(4R,4aS,5R,8aS)-1,6-Diisopropyl-4-méthyl-5-phénylhexahydropyrimido[4,5-d]pyrimidine-2,7(1H,3H)-dione [French] [ACD/IUPAC Name]
Pyrimido[4,5-d]pyrimidine-2,7(1H,3H)-dione, hexahydro-4-methyl-1,6-bis(1-methylethyl)-5-phenyl-, (4R,4aS,5R,8aS)- [ACD/Index Name]

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

ZINC04023330 [DBID]

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

No predicted properties have been calculated for this compound.

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-011  (Modified Grain method)
    Subcooled liquid VP: 5.05E-009 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):  133.8
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.026 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.192E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -15.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7116
   Biowin2 (Non-Linear Model)     :   0.4791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4600  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3557  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3433
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0010
 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):  6.73E-007 Pa (5.05E-009 mm Hg)
  Log Koa (Koawin est  ): 17.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46 
       Octanol/air (Koa) model:  1.69E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.6593 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.448 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.094E+004
      Log Koc:  4.321 

 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 = 0.832 (BCF = 6.79)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.132E+014  hours   (1.305E+013 days)
    Half-Life from Model Lake : 3.416E+015  hours   (1.423E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       8.8e-009        2.89         1000       
   Water     23.2            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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