ChemSpider 2D Image | 6-[3-[4-(2-Methoxy-4-hydroxyphenyl)piperazinyl]propylamino]-1,3-dimethyluracil | C20H29N5O4

6-[3-[4-(2-Methoxy-4-hydroxyphenyl)piperazinyl]propylamino]-1,3-dimethyluracil

  • Molecular FormulaC20H29N5O4
  • Average mass403.475 Da
  • Monoisotopic mass403.221954 Da
  • ChemSpider ID534086

More details:

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

2,4(1H,3H)-Pyrimidinedione, 6-[[3-[4-(4-hydroxy-2-methoxyphenyl)-1-piperazinyl]propyl]amino]-1,3-dimethyl- [ACD/Index Name]
6-((3-[4-(4-Hydroxy-2-methoxyphenyl)-1-piperazinyl]propyl)amino)-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione
6-({3-[4-(4-Hydroxy-2-methoxyphenyl)-1-piperazinyl]propyl}amino)-1,3-dimethyl-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
6-({3-[4-(4-Hydroxy-2-methoxyphenyl)-1-piperazinyl]propyl}amino)-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
6-({3-[4-(4-Hydroxy-2-méthoxyphényl)-1-pipérazinyl]propyl}amino)-1,3-diméthyl-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
6-[3-[4-(2-Methoxy-4-hydroxyphenyl)piperazinyl]propylamino]-1,3-dimethyluracil
4-Hydroxy Urapidil
4-Hydroxyurapidil
6-?[[3-?[4-?(4-?hydroxy-?2-?methoxyphenyl)?-?1-?piperazinyl]?propyl]?amino]?-?1,?3-?dimethyl-2,?4(1H,?3H)?-?Pyrimidinedione
6-[3-[4-(4-hydroxy-2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethylpyrimidine-2,4-dione
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 613.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 324.6±34.3 °C
Index of Refraction: 1.642
Molar Refractivity: 109.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): -0.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.49
ACD/KOC (pH 7.4): 34.16
Polar Surface Area: 89 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 66.0±5.0 dyne/cm
Molar Volume: 304.3±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) =  0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-014  (Modified Grain method)
    Subcooled liquid VP: 4.1E-012 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):  1432
       log Kow used: 0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10252 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.893E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.36  (KowWin est)
  Log Kaw used:  -20.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5465
   Biowin2 (Non-Linear Model)     :   0.0522
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8206  (months      )
   Biowin4 (Primary Survey Model) :   2.8497  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1059
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8782
 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):  5.47E-010 Pa (4.1E-012 mm Hg)
  Log Koa (Koawin est  ): 20.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.49E+003 
       Octanol/air (Koa) model:  6.01E+007 
   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 = 409.5514 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.804 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   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    :  3521
      Log Koc:  3.547 

 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: 0.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.136E+018  hours   (2.14E+017 days)
    Half-Life from Model Lake : 5.603E+019  hours   (2.334E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       1.02e-009       0.624        1000       
   Water     47.9            1.44e+003    1000       
   Soil      52              2.88e+003    1000       
   Sediment  0.0952          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

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