ChemSpider 2D Image | RS-100329 | C20H25F3N4O3

RS-100329

  • Molecular FormulaC20H25F3N4O3
  • Average mass426.433 Da
  • Monoisotopic mass426.187866 Da
  • ChemSpider ID2804299

More details:

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

2,4(1H,3H)-Pyrimidinedione, 5-methyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]-1-piperazinyl]propyl]- [ACD/Index Name]
5-Methyl-3-(3-{4-[2-(2,2,2-trifluorethoxy)phenyl]-1-piperazinyl}propyl)-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
5-Methyl-3-(3-{4-[2-(2,2,2-trifluoroethoxy)phenyl]-1-piperazinyl}propyl)-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
5-Méthyl-3-(3-{4-[2-(2,2,2-trifluoroéthoxy)phényl]-1-pipérazinyl}propyl)-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
RS-100329
232953-52-5 [RN]
5-Methyl-3-(3-{4-[2-(2,2,2-trifluoro-ethoxy)-phenyl]-piperazin-1-yl}-propyl)-1H-pyrimidine-2,4-dione
5-METHYL-3-[3-[3-[4-[2-(2,2,2-TRIFLUOROETHOXY)PHENYL]-1-PIPERAZINYL]PROPYL]-2,4-(1H,3H)-PYRIMIDINEDIONE] HYDROCHLORIDE
5-methyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]-1-piperazinyl]propyl]-1H-pyrimidine-2,4-dione
5-methyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00025113-01 [DBID]
Tocris-1325 [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: 1.526
Molar Refractivity: 103.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.19
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 19.47
ACD/KOC (pH 7.4): 256.45
Polar Surface Area: 65 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 337.6±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-012  (Modified Grain method)
    Subcooled liquid VP: 3.66E-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):  8.783
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3586 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 :   1.10E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.136E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -14.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2545
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1761  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4592  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1628
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0465
 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):  4.88E-008 Pa (3.66E-010 mm Hg)
  Log Koa (Koawin est  ): 17.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  61.5 
       Octanol/air (Koa) model:  3.29E+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 = 205.1039 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   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    :  1.262E+004
      Log Koc:  4.101 

 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 = 1.444 (BCF = 27.79)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.099E+013  hours   (4.58E+011 days)
    Half-Life from Model Lake : 1.199E+014  hours   (4.996E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       1.05e-006       1.19         1000       
   Water     8.64            4.32e+003    1000       
   Soil      91.2            8.64e+003    1000       
   Sediment  0.142           3.89e+004    0          
     Persistence Time: 5.76e+003 hr

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