ChemSpider 2D Image | 3,5-Dimethoxy-N-[3-(1-pyrrolidinyl)phenyl]benzamide | C19H22N2O3

3,5-Dimethoxy-N-[3-(1-pyrrolidinyl)phenyl]benzamide

  • Molecular FormulaC19H22N2O3
  • Average mass326.390 Da
  • Monoisotopic mass326.163055 Da
  • ChemSpider ID740841

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

3,5-Dimethoxy-N-[3-(1-pyrrolidinyl)phenyl]benzamid [German] [ACD/IUPAC Name]
3,5-Dimethoxy-N-[3-(1-pyrrolidinyl)phenyl]benzamide [ACD/IUPAC Name]
3,5-Diméthoxy-N-[3-(1-pyrrolidinyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,5-dimethoxy-N-[3-(1-pyrrolidinyl)phenyl]- [ACD/Index Name]
(3,5-dimethoxyphenyl)-N-(3-pyrrolidinylphenyl)carboxamide
3,5-dimethoxy-N-(3-pyrrolidin-1-ylphenyl)benzamide
3,5-Dimethoxy-N-(3-pyrrolidin-1-yl-phenyl)-benzamide
3,5-dimethoxy-N-[3-(pyrrolidin-1-yl)phenyl]benzamide
540517-96-2 [RN]
AC1LI2M2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-080/42479580 [DBID]
MLS000066412 [DBID]
SMR000081362 [DBID]
ZINC00381937 [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: 448.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.8±3.0 kJ/mol
    Flash Point: 225.3±28.7 °C
    Index of Refraction: 1.614
    Molar Refractivity: 94.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.90
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 75.93
    ACD/KOC (pH 5.5): 642.19
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 143.46
    ACD/KOC (pH 7.4): 1213.34
    Polar Surface Area: 51 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 270.8±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):  493.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.49E-010  (Modified Grain method)
    Subcooled liquid VP: 4.07E-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):  3.937
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.898E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -11.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8609
   Biowin2 (Non-Linear Model)     :   0.9657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0526  (months      )
   Biowin4 (Primary Survey Model) :   3.4485  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3106
   Biowin6 (MITI Non-Linear Model):   0.0847
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7578
 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):  5.43E-006 Pa (4.07E-008 mm Hg)
  Log Koa (Koawin est  ): 15.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.553 
       Octanol/air (Koa) model:  925 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.1435 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2127
      Log Koc:  3.328 

 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 = 2.310 (BCF = 204.2)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.003E+010  hours   (8.347E+008 days)
    Half-Life from Model Lake : 2.185E+011  hours   (9.106E+009 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       7.69e-006       1.18         1000       
   Water     8.61            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.07            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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