ChemSpider 2D Image | ABT-770 | C22H22F3N3O6

ABT-770

  • Molecular FormulaC22H22F3N3O6
  • Average mass481.422 Da
  • Monoisotopic mass481.146057 Da
  • ChemSpider ID8045502

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

220614-50-6 [RN]
ABT-770
Formamide, N-[(1S)-2-(4,4-dimethyl-2,5-dioxo-1-imidazolidinyl)-1-[[[4'-(trifluoromethoxy)[1,1'-biphenyl]-4-yl]oxy]methyl]ethyl]-N-hydroxy- [ACD/Index Name]
I8NWP25THF
N-[(2S)-1-(4,4-Dimethyl-2,5-dioxo-1-imidazolidinyl)-3-{[4'-(trifluormethoxy)-4-biphenylyl]oxy}-2-propanyl]-N-hydroxyformamid [German] [ACD/IUPAC Name]
N-[(2S)-1-(4,4-Dimethyl-2,5-dioxo-1-imidazolidinyl)-3-{[4'-(trifluoromethoxy)-4-biphenylyl]oxy}-2-propanyl]-N-hydroxyformamide [ACD/IUPAC Name]
N-[(2S)-1-(4,4-Diméthyl-2,5-dioxo-1-imidazolidinyl)-3-{[4'-(trifluorométhoxy)-4-biphénylyl]oxy}-2-propanyl]-N-hydroxyformamide [French] [ACD/IUPAC Name]
N-[(2S)-1-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-{[4'-(trifluoromethoxy)biphenyl-4-yl]oxy}propan-2-yl]-N-hydroxyformamide
CHEMBL40143
N-[(1S)-1-[(2,5-diketo-4,4-dimethyl-imidazolidin-1-yl)methyl]-2-[4-[4-(trifluoromethoxy)phenyl]phenoxy]ethyl]-N-hydroxy-formamide
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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: 1.547
Molar Refractivity: 112.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.85
ACD/KOC (pH 5.5): 553.87
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 33.03
ACD/KOC (pH 7.4): 382.28
Polar Surface Area: 108 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 354.3±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-019  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  6.331
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.094751 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.341E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -19.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0778
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2939  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8795  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0952
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1786
 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):  2.24E-014 Pa (1.68E-016 mm Hg)
  Log Koa (Koawin est  ): 21.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E+008 
       Octanol/air (Koa) model:  1.37E+009 
   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 = 121.1745 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.059 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.028E+004
      Log Koc:  4.481 

 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 = 1.259 (BCF = 18.14)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.452E+017  hours   (3.521E+016 days)
    Half-Life from Model Lake :  9.22E+018  hours   (3.842E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       5.17e-005       2.12         1000       
   Water     11.6            4.32e+003    1000       
   Soil      88.3            8.64e+003    1000       
   Sediment  0.114           3.89e+004    0          
     Persistence Time: 4.85e+003 hr

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