ChemSpider 2D Image | 3-(Diethylamino)propyl isopropoxy(diphenyl)acetate | C24H33NO3

3-(Diethylamino)propyl isopropoxy(diphenyl)acetate

  • Molecular FormulaC24H33NO3
  • Average mass383.524 Da
  • Monoisotopic mass383.246033 Da
  • ChemSpider ID446374

More details:

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

3-(Diethylamino)propyl isopropoxy(diphenyl)acetate [ACD/IUPAC Name]
3-(Diethylamino)propyl-isopropoxy(diphenyl)acetat [German] [ACD/IUPAC Name]
Benzeneacetic acid, α-(1-methylethoxy)-α-phenyl-, 3-(diethylamino)propyl ester [ACD/Index Name]
Isopropoxy(diphényl)acétate de 3-(diéthylamino)propyle [French] [ACD/IUPAC Name]
Isopropoxy-diphenyl-acetic acid 3-diethylamino-propyl ester
3-(diethylamino)propyl diphenyl(propan-2-yloxy)acetate

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

AIDS185661 [DBID]
AIDS-185661 [DBID]
BAS 00294096 [DBID]
CBDivE_003201 [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: 489.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 250.1±28.7 °C
Index of Refraction: 1.527
Molar Refractivity: 113.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.97
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 9.66
ACD/KOC (pH 5.5): 23.44
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 36.33
ACD/KOC (pH 7.4): 88.19
Polar Surface Area: 39 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 368.7±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-008  (Modified Grain method)
    Subcooled liquid VP: 8.3E-007 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):  2.153
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3586 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 :   2.57E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.266E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -7.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2588
   Biowin2 (Non-Linear Model)     :   0.1057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0602  (months      )
   Biowin4 (Primary Survey Model) :   3.0819  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1793
   Biowin6 (MITI Non-Linear Model):   0.0348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5305
 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):  0.000111 Pa (8.3E-007 mm Hg)
  Log Koa (Koawin est  ): 12.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0271 
       Octanol/air (Koa) model:  2.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.495 
       Mackay model           :  0.684 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.4022 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.084 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.59 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.535E+004
      Log Koc:  4.877 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.275E-004  L/mol-sec
  Kb Half-Life at pH 8:      96.559  years  
  Kb Half-Life at pH 7:     965.588  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.143 (BCF = 1391)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.462E+006  hours   (1.859E+005 days)
    Half-Life from Model Lake : 4.867E+007  hours   (2.028E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.00213         2.17         1000       
   Water     6.32            1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  18.9            1.3e+004     0          
     Persistence Time: 3.4e+003 hr

Click to predict properties on the Chemicalize site


Advertisement