ChemSpider 2D Image | Methyl 4-[3-(dibutylamino)propoxy]benzoate | C19H31NO3

Methyl 4-[3-(dibutylamino)propoxy]benzoate

  • Molecular FormulaC19H31NO3
  • Average mass321.454 Da
  • Monoisotopic mass321.230408 Da
  • ChemSpider ID8012535

More details:

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

4-[3-(Dibutylamino)propoxy]benzoate de méthyle [French] [ACD/IUPAC Name]
4N4&3OR DVO1 [WLN]
Benzoic acid, 4-[3-(dibutylamino)propoxy]-, methyl ester [ACD/Index Name]
Methyl 4-[3-(dibutylamino)propoxy]benzoate [ACD/IUPAC Name]
Methyl-4-[3-(dibutylamino)propoxy]benzoat [German] [ACD/IUPAC Name]
1329835-67-7 [RN]
4-[3-(Dibutylamino)propoxy]benzoic Acid Methyl Ester
4-[3-(dibutylamino)propoxy]benzoic acid-d6 methyl ester
437651-42-8 [RN]
Methyl 4-(3-(dibutylamino)propoxy)benzoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 422.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±3.0 kJ/mol
    Flash Point: 209.5±23.2 °C
    Index of Refraction: 1.497
    Molar Refractivity: 94.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 5.38
    ACD/LogD (pH 5.5): 1.84
    ACD/BCF (pH 5.5): 2.73
    ACD/KOC (pH 5.5): 9.74
    ACD/LogD (pH 7.4): 2.86
    ACD/BCF (pH 7.4): 28.93
    ACD/KOC (pH 7.4): 103.36
    Polar Surface Area: 39 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 35.9±3.0 dyne/cm
    Molar Volume: 323.6±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-006  (Modified Grain method)
    Subcooled liquid VP: 1.73E-005 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):  4.606
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5054 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 :   9.82E-009  atm-m3/mole
   Group Method:   5.87E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.405E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -6.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9122
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9127  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9402  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6888
   Biowin6 (MITI Non-Linear Model):   0.6408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9109
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00231 Pa (1.73E-005 mm Hg)
  Log Koa (Koawin est  ): 11.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0013 
       Octanol/air (Koa) model:  0.067 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0449 
       Mackay model           :  0.0942 
       Octanol/air (Koa) model:  0.843 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.6654 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.055 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0696 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.809E+004
      Log Koc:  4.257 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.193E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.840  years  
  Kb Half-Life at pH 7:      18.403  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.184 (BCF = 152.7)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.788E+004  hours   (745.2 days)
    Half-Life from Model Lake : 1.953E+005  hours   (8136 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.141           2.11         1000       
   Water     17              360          1000       
   Soil      61.7            720          1000       
   Sediment  21.1            3.24e+003    0          
     Persistence Time: 618 hr

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