ChemSpider 2D Image | 6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL | C22H24N2O3

6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL

  • Molecular FormulaC22H24N2O3
  • Average mass364.438 Da
  • Monoisotopic mass364.178680 Da
  • ChemSpider ID393848

More details:

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

175739-42-1 [RN]
2,4(1H,3H)-Pyrimidinedione, 5-(1-methylethyl)-1-[(phenylmethoxy)methyl]-6-(phenylmethyl)- [ACD/Index Name]
5-(1-methylethyl)-1-[(phenylmethoxy)methyl]-6-(phenylmethyl)-2,4(1H,3H)-pyrimidinedione
6-Benzyl-1-[(benzyloxy)methyl]-5-isopropyl-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
6-Benzyl-1-[(benzyloxy)methyl]-5-isopropyl-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
6-Benzyl-1-[(benzyloxy)méthyl]-5-isopropyl-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL
2,4(1H,3H)-Pyrimidinedione, 5-(1-methylethyl)-1-((phenylmethoxy)methyl)-6-(phenylmethyl)-
2,4(1H,3H)-PYRIMIDINEDIONE,5-(1-METHYLETHYL)-1-[(PHENYLMETHOXY)METHYL]-6-(PHENYLMETHYL)-
6-benzyl-1-((benzyloxy)methyl)-5-isopropylpyrimidine-2,4(1H,3H)-dione
More...

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

AIDS060379 [DBID]
AIDS-060379 [DBID]
TNK 651 [DBID]
TNK-651 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.582
Molar Refractivity: 103.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 303.63
ACD/KOC (pH 5.5): 2081.88
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 300.95
ACD/KOC (pH 7.4): 2063.51
Polar Surface Area: 59 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 310.9±3.0 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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-013  (Modified Grain method)
    Subcooled liquid VP: 4.81E-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):  0.6628
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.046012 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.682E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -10.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5375
   Biowin2 (Non-Linear Model)     :   0.1946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3543  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2534  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4003
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3672
 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):  6.41E-009 Pa (4.81E-011 mm Hg)
  Log Koa (Koawin est  ): 14.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  468 
       Octanol/air (Koa) model:  171 
   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 =  67.0554 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.914 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  1.771E+004
      Log Koc:  4.248 

 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 = 2.801 (BCF = 632.6)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.942E+008  hours   (3.726E+007 days)
    Half-Life from Model Lake : 9.755E+009  hours   (4.064E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.053           1.89         1000       
   Water     13.6            900          1000       
   Soil      75              1.8e+003     1000       
   Sediment  11.4            8.1e+003     0          
     Persistence Time: 1.35e+003 hr

Click to predict properties on the Chemicalize site


Advertisement