ChemSpider 2D Image | 1-(Diethylamino)-2-butanyl diphenylacetate | C22H29NO2

1-(Diethylamino)-2-butanyl diphenylacetate

  • Molecular FormulaC22H29NO2
  • Average mass339.471 Da
  • Monoisotopic mass339.219818 Da
  • ChemSpider ID23659

More details:

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

1-(Diethylamino)-2-butanyl diphenylacetate [ACD/IUPAC Name]
1-(Diethylamino)-2-butanyl-diphenylacetat [German] [ACD/IUPAC Name]
1-Ethyl-2-(diethylamino)ethyl diphenylacetate
Benzeneacetic acid, α-phenyl-, 1-[(diethylamino)methyl]propyl ester [ACD/Index Name]
Diphénylacétate de 1-(diéthylamino)-2-butanyle [French] [ACD/IUPAC Name]
10521-40-1 [RN]
13426-07-8 [RN]
Benzeneacetic acid, a-phenyl-,1-[(diethylamino)methyl]propyl ester
Eterofen
Ethyldiphacil
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Iem-506 [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: 444.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 131.1±15.4 °C
Index of Refraction: 1.536
Molar Refractivity: 102.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 6.50
ACD/KOC (pH 5.5): 18.21
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 75.03
ACD/KOC (pH 7.4): 210.27
Polar Surface Area: 30 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 329.3±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-007  (Modified Grain method)
    Subcooled liquid VP: 4.71E-006 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):  2.16
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51597 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 :   2.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.059E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -7.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8657
   Biowin2 (Non-Linear Model)     :   0.9855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3035  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2402  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1817
   Biowin6 (MITI Non-Linear Model):   0.0739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9668
 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):  0.000628 Pa (4.71E-006 mm Hg)
  Log Koa (Koawin est  ): 12.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00478 
       Octanol/air (Koa) model:  0.512 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.147 
       Mackay model           :  0.276 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.2564 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.164 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.212 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.65E+005
      Log Koc:  5.423 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.831E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.234  years  
  Kb Half-Life at pH 7:      22.340  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.384 (BCF = 2418)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.61E+005  hours   (1.921E+004 days)
    Half-Life from Model Lake : 5.029E+006  hours   (2.096E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.0123          2.33         1000       
   Water     7.01            900          1000       
   Soil      62.8            1.8e+003     1000       
   Sediment  30.2            8.1e+003     0          
     Persistence Time: 2.3e+003 hr

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