ChemSpider 2D Image | 2-[Methyl(2-methyl-2-propanyl)amino]ethyl 4-(2-methyl-2-propanyl)benzoate | C18H29NO2

2-[Methyl(2-methyl-2-propanyl)amino]ethyl 4-(2-methyl-2-propanyl)benzoate

  • Molecular FormulaC18H29NO2
  • Average mass291.428 Da
  • Monoisotopic mass291.219818 Da
  • ChemSpider ID1690498

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

2-[Methyl(2-methyl-2-propanyl)amino]ethyl 4-(2-methyl-2-propanyl)benzoate [ACD/IUPAC Name]
2-[Methyl(2-methyl-2-propanyl)amino]ethyl-4-(2-methyl-2-propanyl)benzoat [German] [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)benzoate de 2-[méthyl(2-méthyl-2-propanyl)amino]éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(1,1-dimethylethyl)-, 2-[(1,1-dimethylethyl)methylamino]ethyl ester [ACD/Index Name]
2-(tert-butyl(methyl)amino)ethyl 4-(tert-butyl)benzoate
2-[tert-butyl(methyl)amino]ethyl 4-tert-butylbenzoate
420097-30-9 [RN]
AC1M4JRP
AGN-PC-0KE2BZ
AKOS003658727
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-365/11968782 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 371.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.9±3.0 kJ/mol
    Flash Point: 109.8±16.8 °C
    Index of Refraction: 1.497
    Molar Refractivity: 87.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 5.00
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 6.58
    ACD/KOC (pH 5.5): 22.70
    ACD/LogD (pH 7.4): 3.87
    ACD/BCF (pH 7.4): 285.44
    ACD/KOC (pH 7.4): 985.02
    Polar Surface Area: 30 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 33.0±3.0 dyne/cm
    Molar Volume: 300.4±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000229 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):  11.22
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.037 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 :   1.38E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.374E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -5.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2099
   Biowin2 (Non-Linear Model)     :   0.0618
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0163  (months      )
   Biowin4 (Primary Survey Model) :   3.0613  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3738
   Biowin6 (MITI Non-Linear Model):   0.1184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6221
 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):  0.0305 Pa (0.000229 mm Hg)
  Log Koa (Koawin est  ): 10.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E-005 
       Octanol/air (Koa) model:  0.00275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00354 
       Mackay model           :  0.0078 
       Octanol/air (Koa) model:  0.18 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.1793 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00567 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.003E+004
      Log Koc:  4.001 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.423E-002  L/mol-sec
  Kb Half-Life at pH 8:     331.118  days   
  Kb Half-Life at pH 7:       9.066  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.994 (BCF = 985.8)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7245  hours   (301.9 days)
    Half-Life from Model Lake : 7.918E+004  hours   (3299 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.0635          3.12         1000       
   Water     9.91            1.44e+003    1000       
   Soil      70.6            2.88e+003    1000       
   Sediment  19.4            1.3e+004     0          
     Persistence Time: 2.09e+003 hr

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