ChemSpider 2D Image | Bunitrolol | C14H20N2O2

Bunitrolol

  • Molecular FormulaC14H20N2O2
  • Average mass248.321 Da
  • Monoisotopic mass248.152481 Da
  • ChemSpider ID2379

More details:



Featured data source



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

1-(2-Cyanophenoxy)-2-hydroxy-3-tert-butylaminopropane
2-({3-[(1,1-dimethylethyl)amino]-2-hydroxypropyl}oxy)benzonitrile
2-[3-(tert-Butylamino)-2-hydroxypropoxy]benzonitrile
2-[3-[(1,1-Dimethylethyl)amino]-2-hydroxypropoxy]benzonitrile
2-{2-Hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}benzonitril [German] [ACD/IUPAC Name]
2-{2-Hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}benzonitrile [ACD/IUPAC Name]
2-{2-Hydroxy-3-[(2-méthyl-2-propanyl)amino]propoxy}benzonitrile [French] [ACD/IUPAC Name]
245-427-5 [EINECS]
Benzonitrile, 2-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]- [ACD/Index Name]
Bunitrolol [INN] [Wiki]
More...

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

KO 1366 [DBID]
690AM71KOR [DBID]
BRN 2374567 [DBID]
F2613LO055 [DBID]
Ko-1366 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 414.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 204.3±25.9 °C
Index of Refraction: 1.534
Molar Refractivity: 70.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): -1.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.85
Polar Surface Area: 65 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 45.9±5.0 dyne/cm
Molar Volume: 227.2±5.0 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) =  1.42
    Log Kow (Exper. database match) =  1.60
       Exper. Ref:  Mannhold,R et al. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.51E-008  (Modified Grain method)
    MP  (exp database):  163-165 deg C
    Subcooled liquid VP: 1.45E-006 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):  5752
       log Kow used: 1.60 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11694 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.130E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (exp database)
  Log Kaw used:  -11.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1969
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4822  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5207  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5846
   Biowin6 (MITI Non-Linear Model):   0.3385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2556
 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):  0.000193 Pa (1.45E-006 mm Hg)
  Log Koa (Koawin est  ): 12.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0155 
       Octanol/air (Koa) model:  2.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.359 
       Mackay model           :  0.554 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.4033 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.345 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.457 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  92.87
      Log Koc:  1.968 

 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 = -0.118 (BCF = 0.7621)
       log Kow used: 1.60 (expkow database)

 Volatilization from Water:
    Henry LC:  1.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.787E+009  hours   (3.661E+008 days)
    Half-Life from Model Lake : 9.586E+010  hours   (3.994E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       3.03e-006       2.69         1000       
   Water     30.9            900          1000       
   Soil      69              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.23e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form