ChemSpider 2D Image | Procinolol | C15H23NO2

Procinolol

  • Molecular FormulaC15H23NO2
  • Average mass249.349 Da
  • Monoisotopic mass249.172882 Da
  • ChemSpider ID64757

More details:

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

1-(2-Cyclopropylphenoxy)-3-(isopropylamino)-2-propanol [ACD/IUPAC Name]
1-(2-Cyclopropylphenoxy)-3-(isopropylamino)-2-propanol [German] [ACD/IUPAC Name]
1-(2-Cyclopropylphénoxy)-3-(isopropylamino)-2-propanol [French] [ACD/IUPAC Name]
1-(2-Cyclopropylphenoxy)-3-(isopropylamino)propan-2-ol
1-(o-Cyclopropylphenoxy)-3-(isopropylamino)-2-propanol
27325-36-6 [RN]
2-Propanol, 1-(2-cyclopropylphenoxy)-3-[(1-methylethyl)amino]- [ACD/Index Name]
Procinolol [INN] [Wiki]
Procinololum [Latin]
SD 2124-01
More...

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

3038 [DBID]
C-1755 [DBID]
NSC303852 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 402.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 197.0±27.3 °C
Index of Refraction: 1.546
Molar Refractivity: 73.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.85
Polar Surface Area: 41 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 231.0±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) =  2.77
    Log Kow (Exper. database match) =  3.07
       Exper. Ref:  Recanatini,M (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-007  (Modified Grain method)
    Subcooled liquid VP: 4.47E-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):  580.4
       log Kow used: 3.07 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3759.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.618E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (exp database)
  Log Kaw used:  -9.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1280
   Biowin2 (Non-Linear Model)     :   0.9892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6996  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6693  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4208
   Biowin6 (MITI Non-Linear Model):   0.3282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1822
 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):  0.000596 Pa (4.47E-006 mm Hg)
  Log Koa (Koawin est  ): 12.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00503 
       Octanol/air (Koa) model:  1.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.154 
       Mackay model           :  0.287 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.4736 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.947 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.22 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  660.4
      Log Koc:  2.820 

 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 = 1.014 (BCF = 10.33)
       log Kow used: 3.07 (expkow database)

 Volatilization from Water:
    Henry LC:  7.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.319E+008  hours   (5.495E+006 days)
    Half-Life from Model Lake : 1.439E+009  hours   (5.995E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       6.4e-005        1.89         1000       
   Water     12.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.336           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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