ChemSpider 2D Image | 5-Methylurapidil | C21H31N5O3

5-Methylurapidil

  • Molecular FormulaC21H31N5O3
  • Average mass401.503 Da
  • Monoisotopic mass401.242676 Da
  • ChemSpider ID5438

More details:

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

2,4(1H,3H)-Pyrimidinedione, 6-[[3-[4-(2-methoxyphenyl)-1-piperazinyl]propyl]amino]-1,3,5-trimethyl- [ACD/Index Name]
34661-85-3 [RN]
5-methyl-urapidil
5-Methylurapidil
6-({3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl}amino)-1,3,5-trimethyl-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
6-({3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl}amino)-1,3,5-trimethyl-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
6-({3-[4-(2-Méthoxyphényl)-1-pipérazinyl]propyl}amino)-1,3,5-triméthyl-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
6-({3-[4-(2-Methoxyphenyl)piperazin-1-yl]propyl}amino)-1,3,5-trimethylpyrimidine-2,4(1H,3H)-dione
Urapidil, 5-Methyl-
2,4(1H,3H)-Pyrimidinedione, 6-((3-(4-(2-methoxyphenyl)-1-piperazinyl)propyl)amino)-1,3,5-trimethyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1HLS600135 [DBID]
EU-0101275 [DBID]
Lopac-U-101 [DBID]
NCGC00016067-01 [DBID]
U101_SIGMA [DBID]
UNII:1HLS600135 [DBID]
UNII-1HLS600135 [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: 555.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 289.8±32.9 °C
Index of Refraction: 1.614
Molar Refractivity: 112.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): -0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.33
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 6.11
ACD/KOC (pH 7.4): 97.17
Polar Surface Area: 68 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 56.9±5.0 dyne/cm
Molar Volume: 323.4±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.09E-013  (Modified Grain method)
    Subcooled liquid VP: 2.29E-010 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):  97.94
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2568.4 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 :   3.44E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.364E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -15.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4316
   Biowin2 (Non-Linear Model)     :   0.0223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7686  (months      )
   Biowin4 (Primary Survey Model) :   2.8129  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1618
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0604
 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):  3.05E-008 Pa (2.29E-010 mm Hg)
  Log Koa (Koawin est  ): 17.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  98.3 
       Octanol/air (Koa) model:  9.59E+004 
   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 = 339.2290 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.702 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  1810
      Log Koc:  3.258 

 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 = 0.640 (BCF = 4.361)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.41E+014  hours   (1.421E+013 days)
    Half-Life from Model Lake :  3.72E+015  hours   (1.55E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       1.85e-007       0.715        1000       
   Water     29.1            1.44e+003    1000       
   Soil      70.8            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.66e+003 hr

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