ChemSpider 2D Image | flestolol | C15H22FN3O4

flestolol

  • Molecular FormulaC15H22FN3O4
  • Average mass327.351 Da
  • Monoisotopic mass327.159424 Da
  • ChemSpider ID50465

More details:






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

2-Fluorobenzoate de 3-{[1-(carbamoylamino)-2-méthyl-2-propanyl]amino}-2-hydroxypropyle [French] [ACD/IUPAC Name]
2-Fluorobenzoic Acid 3-((2-((aminocarbonyl)amino)-1,1-dimethylethyl)amino)-2-hydroxypropyl Ester
3-{[1-(Carbamoylamino)-2-methyl-2-propanyl]amino}-2-hydroxypropyl 2-fluorobenzoate [ACD/IUPAC Name]
3-{[1-(Carbamoylamino)-2-methyl-2-propanyl]amino}-2-hydroxypropyl-2-fluorbenzoat [German] [ACD/IUPAC Name]
3-{[1-(Carbamoylamino)-2-methylpropan-2-yl]amino}-2-hydroxypropyl 2-fluorobenzoate
5760
87721-62-8 [RN]
88844-73-9 [RN]
Benzoic acid, 2-fluoro-, 3-[[2-[(aminocarbonyl)amino]-1,1-dimethylethyl]amino]-2-hydroxypropyl ester [ACD/Index Name]
flestolol [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ACC 9089 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 491.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 250.9±28.7 °C
Index of Refraction: 1.540
Molar Refractivity: 82.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 0.53
ACD/LogD (pH 5.5): -1.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.17
Polar Surface Area: 114 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 263.4±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) =  -0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.5E-011  (Modified Grain method)
    Subcooled liquid VP: 3.73E-009 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):  497.4
       log Kow used: -0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.629E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.09  (KowWin est)
  Log Kaw used:  -18.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0845
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1813  (months      )
   Biowin4 (Primary Survey Model) :   3.6371  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4927
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3550
 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):  4.97E-007 Pa (3.73E-009 mm Hg)
  Log Koa (Koawin est  ): 18.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.03 
       Octanol/air (Koa) model:  3.25E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.7690 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.369 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  156.7
      Log Koc:  2.195 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.062E+016  hours   (2.943E+015 days)
    Half-Life from Model Lake : 7.704E+017  hours   (3.21E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       5.31e-011       2.74         1000       
   Water     48.9            1.44e+003    1000       
   Soil      51              2.88e+003    1000       
   Sediment  0.0958          1.3e+004     0          
     Persistence Time: 1.18e+003 hr




                    

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