ChemSpider 2D Image | Ethyl 4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-3-methoxybenzoate | C17H27NO5

Ethyl 4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-3-methoxybenzoate

  • Molecular FormulaC17H27NO5
  • Average mass325.400 Da
  • Monoisotopic mass325.188934 Da
  • ChemSpider ID161225

More details:






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

4-{2-Hydroxy-3-[(2-méthyl-2-propanyl)amino]propoxy}-3-méthoxybenzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-3-methoxy-, ethyl ester
Benzoic acid, 4-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-3-methoxy-, ethyl ester [ACD/Index Name]
Ethyl 4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-3-methoxybenzoate
Ethyl 4-{2-hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}-3-methoxybenzoate [ACD/IUPAC Name]
Ethyl-4-{2-hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}-3-methoxybenzoat [German] [ACD/IUPAC Name]
179004-15-0 [RN]
21215-52-1 [RN]
Benzoic acid,4-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-3-methoxy-, ethyl ester
ETHYL 4-[3-(TERT-BUTYLAMINO)-2-HYDROXYPROPOXY]-3-METHOXYBENZOATE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 460.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 232.3±28.7 °C
Index of Refraction: 1.509
Molar Refractivity: 88.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.58
Polar Surface Area: 77 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 297.6±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-009  (Modified Grain method)
    Subcooled liquid VP: 1.14E-007 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):  2754
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10610 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.318E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -12.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1593
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4763  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7807  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8646
   Biowin6 (MITI Non-Linear Model):   0.7287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5678
 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):  1.52E-005 Pa (1.14E-007 mm Hg)
  Log Koa (Koawin est  ): 14.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.197 
       Octanol/air (Koa) model:  64.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.877 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.1107 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.282 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.31
      Log Koc:  1.984 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.113E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.039  years  
  Kb Half-Life at pH 7:      10.392  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.009 (BCF = 1.022)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.924E+011  hours   (8.016E+009 days)
    Half-Life from Model Lake : 2.099E+012  hours   (8.744E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       5.58e-007       2.56         1000       
   Water     27.5            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.31e+003 hr




                    

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