ChemSpider 2D Image | 1-Benzyl-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione | C19H24N4O2

1-Benzyl-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione

  • Molecular FormulaC19H24N4O2
  • Average mass340.419 Da
  • Monoisotopic mass340.189911 Da
  • ChemSpider ID1171745

More details:






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

1-Benzyl-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
1-Benzyl-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione [ACD/IUPAC Name]
1-Benzyl-6-cyclohexyl-5,6,7,8-tétrahydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione [French] [ACD/IUPAC Name]
pyrimido[4,5-d]pyrimidin-4(1H)-one, 6-cyclohexyl-5,6,7,8-tetrahydro-2-hydroxy-1-(phenylmethyl)-
Pyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione, 6-cyclohexyl-5,6,7,8-tetrahydro-1-(phenylmethyl)- [ACD/Index Name]
1-Benzyl-6-cyclohexyl-2-hydroxy-5,6,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidin-4-one
1-benzyl-6-cyclohexyl-2-hydroxy-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4(1H)-one
1-Benzyl-6-cyclohexyl-5,6,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidine-2,4-dione
1-benzyl-6-cyclohexyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
6-cyclohexyl-1-benzyl-1,3,5,6,7,8-hexahydro-6,8-diazaquinazoline-2,4-dione
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.649
Molar Refractivity: 95.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 15.51
ACD/KOC (pH 5.5): 226.98
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.88
ACD/KOC (pH 7.4): 305.50
Polar Surface Area: 65 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 61.3±5.0 dyne/cm
Molar Volume: 262.2±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-013  (Modified Grain method)
    Subcooled liquid VP: 4.52E-011 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):  108.9
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1198.7 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]:  4.566E-016 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)         :   0.6621
   Biowin2 (Non-Linear Model)     :   0.2425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2385  (months      )
   Biowin4 (Primary Survey Model) :   3.1168  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2163
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1284
 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):  6.03E-009 Pa (4.52E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  498 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 277.3633 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.765 Min
   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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5597
      Log Koc:  3.748 

 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 = 0.934 (BCF = 8.597)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-016 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.366E+012  hours   (9.858E+010 days)
    Half-Life from Model Lake : 2.581E+013  hours   (1.075E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.00011         0.891        1000       
   Water     20.7            1.44e+003    1000       
   Soil      79.2            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 2.01e+003 hr




                    

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