ChemSpider 2D Image | 3-Methylbutyl {[2-(diethylamino)ethyl]amino}(phenyl)acetate | C19H32N2O2

3-Methylbutyl {[2-(diethylamino)ethyl]amino}(phenyl)acetate

  • Molecular FormulaC19H32N2O2
  • Average mass320.470 Da
  • Monoisotopic mass320.246368 Da
  • ChemSpider ID21234497

More details:

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

{[2-(Diéthylamino)éthyl]amino}(phényl)acétate de 3-méthylbutyle [French] [ACD/IUPAC Name]
3-Methylbutyl {[2-(diethylamino)ethyl]amino}(phenyl)acetate [ACD/IUPAC Name]
3-Methylbutyl-{[2-(diethylamino)ethyl]amino}(phenyl)acetat [German] [ACD/IUPAC Name]
Benzeneacetic acid, α-[[2-(diethylamino)ethyl]amino]-, 3-methylbutyl ester [ACD/Index Name]
200-202-0 [EINECS]
3-METHYLBUTYL (2R)-2-{[2-(DIETHYLAMINO)ETHYL]AMINO}-2-PHENYLACETATE
54-30-8 [RN]
Camylofin [INN] [Wiki]
UNII-340B6Q764V

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

Density: 1.0±0.1 g/cm3
Boiling Point: 408.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 200.8±25.9 °C
Index of Refraction: 1.502
Molar Refractivity: 95.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.46
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 3.15
ACD/KOC (pH 7.4): 14.15
Polar Surface Area: 42 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 324.5±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-005  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  176 @ 1.5 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  84.28
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  443.89 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 :   2.30E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.101E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -8.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8458
   Biowin2 (Non-Linear Model)     :   0.9617
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4228  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3745  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3297
   Biowin6 (MITI Non-Linear Model):   0.1207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4437
 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):  0.00293 Pa (2.2E-005 mm Hg)
  Log Koa (Koawin est  ): 11.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00102 
       Octanol/air (Koa) model:  0.0971 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0356 
       Mackay model           :  0.0756 
       Octanol/air (Koa) model:  0.886 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.2659 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.697 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0556 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.84E+004
      Log Koc:  4.584 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.637E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.876  years  
  Kb Half-Life at pH 7:      28.760  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.051 (BCF = 112.4)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.557E+006  hours   (1.899E+005 days)
    Half-Life from Model Lake : 4.971E+007  hours   (2.071E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.00166         1.39         1000       
   Water     11.7            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.998           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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