ChemSpider 2D Image | cloranolol | C13H19Cl2NO2

cloranolol

  • Molecular FormulaC13H19Cl2NO2
  • Average mass292.202 Da
  • Monoisotopic mass291.079285 Da
  • ChemSpider ID59229

More details:






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

1-(2,5-Dichlorophenoxy)-3-[(1,1-dimethylethyl)amino]-2-propanol
1-(2,5-Dichlorophenoxy)-3-[(2-methyl-2-propanyl)amino]-2-propanol [ACD/IUPAC Name]
1-(2,5-Dichlorophénoxy)-3-[(2-méthyl-2-propanyl)amino]-2-propanol [French] [ACD/IUPAC Name]
1-(2,5-Dichlorphenoxy)-3-[(2-methyl-2-propanyl)amino]-2-propanol [German] [ACD/IUPAC Name]
1-(tert-Butylamino)-3-(2,5-dichlorophenoxy)propan-2-ol
2-Propanol, 1-(2,5-dichlorophenoxy)-3-[(1,1-dimethylethyl)amino]- [ACD/Index Name]
39563-28-5 [RN]
4646
cloranolol [INN]
Cloranolol, (R)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0Y56RW6709 [DBID]
9MSK58700R [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 408.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.6±3.0 kJ/mol
Flash Point: 200.7±28.7 °C
Index of Refraction: 1.534
Molar Refractivity: 75.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.90
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 4.93
ACD/KOC (pH 7.4): 35.44
Polar Surface Area: 41 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 243.1±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-007  (Modified Grain method)
    Subcooled liquid VP: 2.7E-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):  275.7
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1924.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.114E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -9.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5041
   Biowin2 (Non-Linear Model)     :   0.0817
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0544  (months      )
   Biowin4 (Primary Survey Model) :   3.1919  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3865
   Biowin6 (MITI Non-Linear Model):   0.0613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4535
 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):  0.00036 Pa (2.7E-006 mm Hg)
  Log Koa (Koawin est  ): 12.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00833 
       Octanol/air (Koa) model:  1.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.231 
       Mackay model           :  0.4 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.0230 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.337 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.316 (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 = 1.086 (BCF = 12.2)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.679E+008  hours   (6.997E+006 days)
    Half-Life from Model Lake : 1.832E+009  hours   (7.633E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       3.96e-005       2.67         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.37            1.3e+004     0          
     Persistence Time: 2.74e+003 hr




                    

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