ChemSpider 2D Image | 2-(Diethylamino)ethyl 4-[(2-propylpentanoyl)amino]benzoate | C21H34N2O3

2-(Diethylamino)ethyl 4-[(2-propylpentanoyl)amino]benzoate

  • Molecular FormulaC21H34N2O3
  • Average mass362.506 Da
  • Monoisotopic mass362.256958 Da
  • ChemSpider ID2293034

More details:

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

2-(Diethylamino)ethyl 4-[(2-propylpentanoyl)amino]benzoate [ACD/IUPAC Name]
2-(Diethylamino)ethyl-4-[(2-propylpentanoyl)amino]benzoat [German] [ACD/IUPAC Name]
4-[(2-Propylpentanoyl)amino]benzoate de 2-(diéthylamino)éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(1-oxo-2-propylpentyl)amino]-, 2-(diethylamino)ethyl ester [ACD/Index Name]
2-(diethylamino)ethyl 4-(2-propylpentanamido)benzoate
2-(Diethylamino)ethyl p-(2-propylvaleramido)benzoate
2-DIETHYLAMINOETHYL 4-(2-PROPYLPENTANOYLAMINO)BENZOATE
3116-27-6 [RN]
BBBLBWSGFUMKGQ-UHFFFAOYSA-N
Benzoic acid, 4-((1-oxo-2-propylpentyl)amino)-, 2-(diethylamino)ethyl ester
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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: 516.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 265.9±25.9 °C
    Index of Refraction: 1.524
    Molar Refractivity: 106.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 5.74
    ACD/LogD (pH 5.5): 1.95
    ACD/BCF (pH 5.5): 3.41
    ACD/KOC (pH 5.5): 11.74
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 56.65
    ACD/KOC (pH 7.4): 195.18
    Polar Surface Area: 59 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 39.5±3.0 dyne/cm
    Molar Volume: 349.6±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.86E-010  (Modified Grain method)
    Subcooled liquid VP: 5.76E-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):  0.3519
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3884 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 :   2.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.299E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -10.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7540
   Biowin2 (Non-Linear Model)     :   0.9175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2293  (months      )
   Biowin4 (Primary Survey Model) :   3.4711  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3984
   Biowin6 (MITI Non-Linear Model):   0.1747
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2927
 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):  7.68E-006 Pa (5.76E-008 mm Hg)
  Log Koa (Koawin est  ): 15.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.391 
       Octanol/air (Koa) model:  1.8E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.0372 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.126 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.062E+004
      Log Koc:  4.026 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.004E-002  L/mol-sec
  Kb Half-Life at pH 8:     160.318  days   
  Kb Half-Life at pH 7:       4.389  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.060 (BCF = 1147)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.406E+009  hours   (1.836E+008 days)
    Half-Life from Model Lake : 4.807E+010  hours   (2.003E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       2.25e-005       2.25         1000       
   Water     6.6             1.44e+003    1000       
   Soil      77.9            2.88e+003    1000       
   Sediment  15.5            1.3e+004     0          
     Persistence Time: 3.37e+003 hr

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