ChemSpider 2D Image | 4-Chloro-3-{2-hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}benzoic acid | C14H20ClNO4

4-Chloro-3-{2-hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}benzoic acid

  • Molecular FormulaC14H20ClNO4
  • Average mass301.766 Da
  • Monoisotopic mass301.108093 Da
  • ChemSpider ID2284302

More details:

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

4-Chlor-3-{2-hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}benzoesäure [German] [ACD/IUPAC Name]
4-Chloro-3-{2-hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}benzoic acid [ACD/IUPAC Name]
Acide 4-chloro-3-{2-hydroxy-3-[(2-méthyl-2-propanyl)amino]propoxy}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-chloro-3-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]- [ACD/Index Name]
1-tert-Butylamino-3-(2-chloro-5-carboxyphenoxy)propan-2-ol
3-[3-(Tert-butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid
42242-69-3 [RN]
5-Carboxybupranolol
Benzoic acid, 4-chloro-3-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 484.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 246.7±28.7 °C
Index of Refraction: 1.550
Molar Refractivity: 77.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.98
ACD/LogD (pH 7.4): 0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.99
Polar Surface Area: 79 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 243.7±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-009  (Modified Grain method)
    Subcooled liquid VP: 3.7E-008 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):  106.8
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6965.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.829E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -14.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8589
   Biowin2 (Non-Linear Model)     :   0.8680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3277  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7288
   Biowin6 (MITI Non-Linear Model):   0.4155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2143
 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):  4.93E-006 Pa (3.7E-008 mm Hg)
  Log Koa (Koawin est  ): 16.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.608 
       Octanol/air (Koa) model:  9.31E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.8391 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.368 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.21
      Log Koc:  1.347 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.278E+012  hours   (2.616E+011 days)
    Half-Life from Model Lake : 6.849E+013  hours   (2.854E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       4.09e-008       2.74         1000       
   Water     17.1            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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