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Search term: MF = 'C_{22}H_{32}N_{4}O_{4}'
ChemSpider 2D Image | 6-Hydroxy-5-(4-isobutoxybenzyl)-2-{[3-(4-morpholinyl)propyl]amino}-4(3H)-pyrimidinone | C22H32N4O4

6-Hydroxy-5-(4-isobutoxybenzyl)-2-{[3-(4-morpholinyl)propyl]amino}-4(3H)-pyrimidinone

  • Molecular FormulaC22H32N4O4
  • Average mass416.514 Da
  • Monoisotopic mass416.242371 Da
  • ChemSpider ID1715748

More details:

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

4(3H)-Pyrimidinone, 6-hydroxy-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-[[3-(4-morpholinyl)propyl]amino]- [ACD/Index Name]
6-Hydroxy-5-(4-isobutoxybenzyl)-2-{[3-(4-morpholinyl)propyl]amino}-4(3H)-pyrimidinon [German] [ACD/IUPAC Name]
6-Hydroxy-5-(4-isobutoxybenzyl)-2-{[3-(4-morpholinyl)propyl]amino}-4(3H)-pyrimidinone [ACD/IUPAC Name]
6-Hydroxy-5-(4-isobutoxybenzyl)-2-{[3-(4-morpholinyl)propyl]amino}-4(3H)-pyrimidinone [French] [ACD/IUPAC Name]
5-(4-Isobutoxy-benzyl)-2-(3-morpholin-4-yl-propylamino)-pyrimidine-4,6-diol
5-(4-isobutoxybenzyl)-2-{[3-(4-morpholinyl)propyl]amino}-4,6-pyrimidinediol

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

BAS 04058599 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.600
Molar Refractivity: 113.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.08
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.76
Polar Surface Area: 95 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 46.8±7.0 dyne/cm
Molar Volume: 331.7±7.0 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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-019  (Modified Grain method)
    Subcooled liquid VP: 2.37E-016 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):  14.82
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8929.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.12E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.433E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -20.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5521
   Biowin2 (Non-Linear Model)     :   0.1274
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9880  (months      )
   Biowin4 (Primary Survey Model) :   3.2925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0765
   Biowin6 (MITI Non-Linear Model):   0.0137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9577
 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):  3.16E-014 Pa (2.37E-016 mm Hg)
  Log Koa (Koawin est  ): 23.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49E+007 
       Octanol/air (Koa) model:  2.88E+010 
   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 = 296.6052 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.964 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    :  2262
      Log Koc:  3.354 

 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 = 1.295 (BCF = 19.71)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  8.12E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.472E+019  hours   (6.131E+017 days)
    Half-Life from Model Lake : 1.605E+020  hours   (6.689E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       3.86e-006       0.836        1000       
   Water     13.7            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  0.14            1.3e+004     0          
     Persistence Time: 2.44e+003 hr

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