ChemSpider 2D Image | ABT-925 ANHYDROUS FREE BASE | C20H27F3N6OS

ABT-925 ANHYDROUS FREE BASE

  • Molecular FormulaC20H27F3N6OS
  • Average mass456.528 Da
  • Monoisotopic mass456.191925 Da
  • ChemSpider ID8091752

More details:

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

2-[(3-{4-[2-(2-Methyl-2-propanyl)-6-(trifluormethyl)-4-pyrimidinyl]-1-piperazinyl}propyl)sulfanyl]-4(3H)-pyrimidinon [German] [ACD/IUPAC Name]
2-[(3-{4-[2-(2-Methyl-2-propanyl)-6-(trifluoromethyl)-4-pyrimidinyl]-1-piperazinyl}propyl)sulfanyl]-4(3H)-pyrimidinone [ACD/IUPAC Name]
2-[(3-{4-[2-(2-Méthyl-2-propanyl)-6-(trifluorométhyl)-4-pyrimidinyl]-1-pipérazinyl}propyl)sulfanyl]-4(3H)-pyrimidinone [French] [ACD/IUPAC Name]
2-[(3-{4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl}propyl)sulfanyl]-3,4-dihydropyrimidin-4-one
2-[(3-{4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl}propyl)sulfanyl]pyrimidin-4-ol
220519-06-2 [RN]
4(3H)-Pyrimidinone, 2-[[3-[4-[2-(1,1-dimethylethyl)-6-(trifluoromethyl)-4-pyrimidinyl]-1-piperazinyl]propyl]thio]- [ACD/Index Name]
ABT-925 ANHYDROUS FREE BASE
2-((3-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)propyl)thio)pyrimidin-4(3H)-one
2-(3-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)propylthio)pyrimidin-4-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

E6CKI5C54O [DBID]
UNII:E6CKI5C54O [DBID]
UNII-E6CKI5C54O [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.603
Molar Refractivity: 116.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 2.06
ACD/KOC (pH 5.5): 22.06
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 31.00
ACD/KOC (pH 7.4): 332.19
Polar Surface Area: 99 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 44.5±7.0 dyne/cm
Molar Volume: 337.8±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-014  (Modified Grain method)
    Subcooled liquid VP: 9.47E-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):  2.935
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1775.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.377E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -17.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3745
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9014  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3907  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3203
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0990
 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):  1.26E-009 Pa (9.47E-012 mm Hg)
  Log Koa (Koawin est  ): 20.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E+003 
       Octanol/air (Koa) model:  1.73E+008 
   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 =  78.5273 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.634 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  1.11E+005
      Log Koc:  5.045 

 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 = 1.702 (BCF = 50.38)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.737E+016  hours   (1.141E+015 days)
    Half-Life from Model Lake : 2.986E+017  hours   (1.244E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       1.67e-008       3.2          1000       
   Water     6.15            4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  0.236           3.89e+004    0          
     Persistence Time: 6.82e+003 hr

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