ChemSpider 2D Image | N-[4-(Diethylamino)-2-methylphenyl]-3,5-dimethoxybenzamide | C20H26N2O3

N-[4-(Diethylamino)-2-methylphenyl]-3,5-dimethoxybenzamide

  • Molecular FormulaC20H26N2O3
  • Average mass342.432 Da
  • Monoisotopic mass342.194336 Da
  • ChemSpider ID828171

More details:

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

Benzamide, N-[4-(diethylamino)-2-methylphenyl]-3,5-dimethoxy- [ACD/Index Name]
N-[4-(Diethylamino)-2-methylphenyl]-3,5-dimethoxybenzamid [German] [ACD/IUPAC Name]
N-[4-(Diethylamino)-2-methylphenyl]-3,5-dimethoxybenzamide [ACD/IUPAC Name]
N-[4-(Diéthylamino)-2-méthylphényl]-3,5-diméthoxybenzamide [French] [ACD/IUPAC Name]
708245-86-7 [RN]
MCYLLDYDHQBNTN-UHFFFAOYSA-N
N-(4-Diethylamino-2-methyl-phenyl)-3,5-dimethoxy-benzamide

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

MLS000050162 [DBID]
SMR000077274 [DBID]
ZINC00557457 [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: 445.5±45.0 °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: 223.2±28.7 °C
    Index of Refraction: 1.591
    Molar Refractivity: 102.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.36
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 10.25
    ACD/KOC (pH 5.5): 54.85
    ACD/LogD (pH 7.4): 3.74
    ACD/BCF (pH 7.4): 341.41
    ACD/KOC (pH 7.4): 1827.74
    Polar Surface Area: 51 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 303.6±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-010  (Modified Grain method)
    Subcooled liquid VP: 3.65E-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):  2.612
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15986 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.797E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -11.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9079
   Biowin2 (Non-Linear Model)     :   0.9756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9423  (months      )
   Biowin4 (Primary Survey Model) :   3.3568  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3169
   Biowin6 (MITI Non-Linear Model):   0.0627
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6613
 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):  4.87E-006 Pa (3.65E-008 mm Hg)
  Log Koa (Koawin est  ): 15.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.616 
       Octanol/air (Koa) model:  466 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.5022 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3165
      Log Koc:  3.500 

 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 = 2.384 (BCF = 242.2)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.208E+009  hours   (3.42E+008 days)
    Half-Life from Model Lake : 8.954E+010  hours   (3.731E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       2.13e-005       1.17         1000       
   Water     8.48            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.61            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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