ChemSpider 2D Image | Nebivolol | C22H25F2NO4

Nebivolol

  • Molecular FormulaC22H25F2NO4
  • Average mass405.435 Da
  • Monoisotopic mass405.175171 Da
  • ChemSpider ID64421

More details:






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

2,2'-Iminobis[1-(6-fluor-3,4-dihydro-2H-chromen-2-yl)ethanol] [German] [ACD/IUPAC Name]
2,2'-Iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol] [ACD/IUPAC Name]
2,2'-Iminobis[1-(6-fluoro-3,4-dihydro-2H-chromén-2-yl)éthanol] [French] [ACD/IUPAC Name]
2H-1-Benzopyran-2-methanol, α,α'-[iminobis(methylene)]bis[6-fluoro-3,4-dihydro- [ACD/Index Name]
a,a'-(Iminodimethylene)bis[6-fluoro-2-chromanmethanol]
a,a'-[Iminobis(methylene)]bis[6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol]
dl-Nebivolol
Narbivolol
nebilet [Trade name]
nebivolol [Spanish] [INN]
More...

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

CHEBI:64019 [DBID]
R 65824 [DBID]
R-65824 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 600.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 316.9±31.5 °C
Index of Refraction: 1.581
Molar Refractivity: 103.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.38
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 17.51
ACD/KOC (pH 7.4): 113.20
Polar Surface Area: 71 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 309.5±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-013  (Modified Grain method)
    Subcooled liquid VP: 4.69E-011 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):  83.99
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2681.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.890E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -11.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0550
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0990  (months      )
   Biowin4 (Primary Survey Model) :   3.5773  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1620
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0102
 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):  6.25E-009 Pa (4.69E-011 mm Hg)
  Log Koa (Koawin est  ): 14.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  480 
       Octanol/air (Koa) model:  228 
   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 = 287.1125 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.823 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.011500 E-17 cm3/molecule-sec
      Half-Life =     0.191 Days (at 7E11 mol/cm3)
      Half-Life =      4.575 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    :  448
      Log Koc:  2.651 

 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 = 0.937 (BCF = 8.642)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.792E+010  hours   (1.997E+009 days)
    Half-Life from Model Lake : 5.228E+011  hours   (2.178E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.00291         0.748        1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.269           1.3e+004     0          
     Persistence Time: 2.44e+003 hr




                    

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