ChemSpider 2D Image | 4-(2-(Diethylamino)ethoxy)benzophenone | C19H23NO2

4-(2-(Diethylamino)ethoxy)benzophenone

  • Molecular FormulaC19H23NO2
  • Average mass297.391 Da
  • Monoisotopic mass297.172882 Da
  • ChemSpider ID63125

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

(4-(2-(Diethylamino)ethoxy)phenyl)(phenyl)methanone
[4-[2-(Diethylamino)ethoxy]phenyl]phenylmethanone
{4-[2-(Diethylamino)ethoxy]phenyl}(phenyl)methanon [German] [ACD/IUPAC Name]
{4-[2-(Diethylamino)ethoxy]phenyl}(phenyl)methanone [ACD/IUPAC Name]
{4-[2-(Diéthylamino)éthoxy]phényl}(phényl)méthanone [French] [ACD/IUPAC Name]
212-348-2 [EINECS]
4-(2-(Diethylamino)ethoxy)benzophenone
796-77-0 [RN]
Methanone, [4-[2-(diethylamino)ethoxy]phenyl]phenyl- [ACD/Index Name]
MFCD16457562 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC61722 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 430.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±3.0 kJ/mol
    Flash Point: 213.9±24.6 °C
    Index of Refraction: 1.550
    Molar Refractivity: 89.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.15
    ACD/LogD (pH 5.5): 0.82
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.72
    ACD/LogD (pH 7.4): 1.81
    ACD/BCF (pH 7.4): 4.47
    ACD/KOC (pH 7.4): 26.39
    Polar Surface Area: 30 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 40.2±3.0 dyne/cm
    Molar Volume: 281.3±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.61E-007  (Modified Grain method)
    Subcooled liquid VP: 9.37E-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):  59.61
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.889 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.339E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -8.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6675
   Biowin2 (Non-Linear Model)     :   0.5392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2286  (months      )
   Biowin4 (Primary Survey Model) :   3.1905  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3280
   Biowin6 (MITI Non-Linear Model):   0.1295
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1485
 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):  0.00125 Pa (9.37E-006 mm Hg)
  Log Koa (Koawin est  ): 12.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0024 
       Octanol/air (Koa) model:  0.367 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0798 
       Mackay model           :  0.161 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.4968 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.901 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.12 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.178E+004
      Log Koc:  4.071 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.469 (BCF = 29.42)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.592E+006  hours   (3.163E+005 days)
    Half-Life from Model Lake : 8.282E+007  hours   (3.451E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.000678        1.8          1000       
   Water     8.67            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.08            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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