ChemSpider 2D Image | Bupranolol | C14H22ClNO2

Bupranolol

  • Molecular FormulaC14H22ClNO2
  • Average mass271.783 Da
  • Monoisotopic mass271.133911 Da
  • ChemSpider ID2381

More details:



Featured data source



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

1-(2-Chlor-5-methylphenoxy)-3-[(2-methyl-2-propanyl)amino]-2-propanol [German] [ACD/IUPAC Name]
1-(2-Chloro-5-methylphenoxy)-3-[(1,1-dimethylethyl)amino]-2-propanol
1-(2-Chloro-5-methylphenoxy)-3-[(2-methyl-2-propanyl)amino]-2-propanol [ACD/IUPAC Name]
1-(2-Chloro-5-méthylphénoxy)-3-[(2-méthyl-2-propanyl)amino]-2-propanol [French] [ACD/IUPAC Name]
1-(6-Chloro-3-methylphenoxy)-3-tert-butylaminopropan-2-ol
1-(tert-Butylamino)-3-(2-chloro-5-methylphenoxy)propan-2-ol
1-(tert-Butylamino)-3-[(6-chloro-m-tolyl)oxy]-2-propanol
1-[(2-chloro-5-methylphenyl)oxy]-3-[(1,1-dimethylethyl)amino]propan-2-ol
14556-46-8 [RN]
1-tert-Butylamino-3-(2-chloro-5-methylphenoxy)-2-propanol
More...

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

B 1312 [DBID]
BRN 2272923 [DBID]
KL 255 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 396.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 193.5±27.9 °C
Index of Refraction: 1.522
Molar Refractivity: 75.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.06
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.48
Polar Surface Area: 41 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 247.4±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) =  3.07
    Log Kow (Exper. database match) =  2.97
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-008  (Modified Grain method)
    MP  (exp database):  220-222 deg C
    Subcooled liquid VP: 4.32E-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):  528.7
       log Kow used: 2.97 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2627 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.88E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.408E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (exp database)
  Log Kaw used:  -9.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7509
   Biowin2 (Non-Linear Model)     :   0.6139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2313  (months      )
   Biowin4 (Primary Survey Model) :   3.3182  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4825
   Biowin6 (MITI Non-Linear Model):   0.1661
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4230
 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):  0.000576 Pa (4.32E-006 mm Hg)
  Log Koa (Koawin est  ): 12.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00521 
       Octanol/air (Koa) model:  0.631 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.158 
       Mackay model           :  0.294 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.1331 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.187 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.226 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  410.7
      Log Koc:  2.614 

 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 = 8.648)
       log Kow used: 2.97 (expkow database)

 Volatilization from Water:
    Henry LC:  8.88E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.087E+008  hours   (4.529E+006 days)
    Half-Life from Model Lake : 1.186E+009  hours   (4.941E+007 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       0.000196        2.37         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.254           1.3e+004     0          
     Persistence Time: 2.66e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form