ChemSpider 2D Image | N-[4-(Diethylamino)phenyl]-3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]benzamide | C27H30N2O2

N-[4-(Diethylamino)phenyl]-3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]benzamide

  • Molecular FormulaC27H30N2O2
  • Average mass414.539 Da
  • Monoisotopic mass414.230713 Da
  • ChemSpider ID2687617

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

Benzamide, N-[4-(diethylamino)phenyl]-3-[[(2,3-dihydro-1H-inden-5-yl)oxy]methyl]- [ACD/Index Name]
N-[4-(Diethylamino)phenyl]-3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]benzamid [German] [ACD/IUPAC Name]
N-[4-(Diethylamino)phenyl]-3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]benzamide [ACD/IUPAC Name]
N-[4-(Diéthylamino)phényl]-3-[(2,3-dihydro-1H-indén-5-yloxy)méthyl]benzamide [French] [ACD/IUPAC Name]
445239-08-7 [RN]
AC1MQ2II
AGN-PC-0KUIQ7
AKOS005640278
MCULE-5606258516
MolPort-001-681-209
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41024816 [DBID]
ZINC02774685 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 544.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 282.8±30.1 °C
    Index of Refraction: 1.643
    Molar Refractivity: 127.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.51
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 274.46
    ACD/KOC (pH 5.5): 575.97
    ACD/LogD (pH 7.4): 5.62
    ACD/BCF (pH 7.4): 9165.69
    ACD/KOC (pH 7.4): 19235.01
    Polar Surface Area: 42 Å2
    Polarizability: 50.6±0.5 10-24cm3
    Surface Tension: 51.0±3.0 dyne/cm
    Molar Volume: 353.1±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) =  6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.94E-013  (Modified Grain method)
    Subcooled liquid VP: 2.49E-010 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):  0.01299
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0066104 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.754E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  -9.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2077
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9654  (months      )
   Biowin4 (Primary Survey Model) :   3.1573  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2904
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5224
 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):  3.32E-008 Pa (2.49E-010 mm Hg)
  Log Koa (Koawin est  ): 16.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  90.4 
       Octanol/air (Koa) model:  2.7E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 362.5427 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.242 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.443750 E-17 cm3/molecule-sec
      Half-Life =     0.100 Days (at 7E11 mol/cm3)
      Half-Life =      2.403 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.453E+004
      Log Koc:  4.976 

 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 = 4.062 (BCF = 1.154e+004)
       log Kow used: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.537E+008  hours   (1.474E+007 days)
    Half-Life from Model Lake : 3.859E+009  hours   (1.608E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.79  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.01  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       0.00563         0.547        1000       
   Water     2.46            1.44e+003    1000       
   Soil      36.5            2.88e+003    1000       
   Sediment  61              1.3e+004     0          
     Persistence Time: 4.15e+003 hr

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