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Search term: CSEDTQARBBNVQR (Found by InChIKey (skeleton match))
ChemSpider 2D Image | N-[4-(Diethylamino)phenyl]-2-(2-methoxyphenoxy)acetamide | C19H24N2O3

N-[4-(Diethylamino)phenyl]-2-(2-methoxyphenoxy)acetamide

  • Molecular FormulaC19H24N2O3
  • Average mass328.405 Da
  • Monoisotopic mass328.178680 Da
  • ChemSpider ID588422

More details:

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

Acetamide, N-[4-(diethylamino)phenyl]-2-(2-methoxyphenoxy)- [ACD/Index Name]
N-[4-(Diethylamino)phenyl]-2-(2-methoxyphenoxy)acetamid [German] [ACD/IUPAC Name]
N-[4-(Diethylamino)phenyl]-2-(2-methoxyphenoxy)acetamide [ACD/IUPAC Name]
N-[4-(Diéthylamino)phényl]-2-(2-méthoxyphénoxy)acétamide [French] [ACD/IUPAC Name]
433311-96-7 [RN]
AC1LDUVW
AGN-PC-0JUS7J
ARONIS001685
CSEDTQARBBNVQR-UHFFFAOYSA-N
HMS1762H16
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40901190 [DBID]
ZINC00038507 [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: 528.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.3±3.0 kJ/mol
    Flash Point: 273.4±27.3 °C
    Index of Refraction: 1.594
    Molar Refractivity: 97.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.68
    ACD/LogD (pH 5.5): 1.39
    ACD/BCF (pH 5.5): 2.52
    ACD/KOC (pH 5.5): 21.22
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 78.09
    ACD/KOC (pH 7.4): 658.33
    Polar Surface Area: 51 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 285.9±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.94E-010  (Modified Grain method)
    Subcooled liquid VP: 7.16E-008 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):  7.724
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7835 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.001E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -10.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8599
   Biowin2 (Non-Linear Model)     :   0.9648
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0482  (months      )
   Biowin4 (Primary Survey Model) :   3.4456  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3826
   Biowin6 (MITI Non-Linear Model):   0.1239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3748
 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):  9.55E-006 Pa (7.16E-008 mm Hg)
  Log Koa (Koawin est  ): 14.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.314 
       Octanol/air (Koa) model:  68.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.0763 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.087 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5095
      Log Koc:  3.707 

 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 = 2.035 (BCF = 108.5)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.39E+009  hours   (1.412E+008 days)
    Half-Life from Model Lake : 3.698E+010  hours   (1.541E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       2.67e-005       2.17         1000       
   Water     9.11            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.89            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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