ChemSpider 2D Image | 3,4,5-Trimethoxy-N-[4-(1-pyrrolidinylmethyl)phenyl]benzamide | C21H26N2O4

3,4,5-Trimethoxy-N-[4-(1-pyrrolidinylmethyl)phenyl]benzamide

  • Molecular FormulaC21H26N2O4
  • Average mass370.442 Da
  • Monoisotopic mass370.189270 Da
  • ChemSpider ID527766

More details:

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

3,4,5-Trimethoxy-N-[4-(1-pyrrolidinylmethyl)phenyl]benzamid [German] [ACD/IUPAC Name]
3,4,5-Trimethoxy-N-[4-(1-pyrrolidinylmethyl)phenyl]benzamide [ACD/IUPAC Name]
3,4,5-Triméthoxy-N-[4-(1-pyrrolidinylméthyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4,5-trimethoxy-N-[4-(1-pyrrolidinylmethyl)phenyl]- [ACD/Index Name]
3,4,5-Trimethoxy-N-(4-pyrrolidin-1-ylmethyl-phenyl)-benzamide
3,4,5-trimethoxy-N-[4-(pyrrolidin-1-ylmethyl)phenyl]benzamide
3,4,5-trimethoxy-N-{4-[(pyrrolidin-1-yl)methyl]phenyl}benzamide
MFCD01990284
N-[4-(pyrrolidinylmethyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide

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

A2263/0095337 [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: 461.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 232.7±28.7 °C
Index of Refraction: 1.601
Molar Refractivity: 105.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.18
Polar Surface Area: 60 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 309.0±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-011  (Modified Grain method)
    Subcooled liquid VP: 5.18E-009 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):  17.68
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9891 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.001E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -14.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9718
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8971  (months      )
   Biowin4 (Primary Survey Model) :   3.4621  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3113
   Biowin6 (MITI Non-Linear Model):   0.0722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5713
 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):  6.91E-007 Pa (5.18E-009 mm Hg)
  Log Koa (Koawin est  ): 17.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34 
       Octanol/air (Koa) model:  3.76E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.2554 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.661 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9413
      Log Koc:  3.974 

 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 = 1.482 (BCF = 30.36)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.043E+013  hours   (4.348E+011 days)
    Half-Life from Model Lake : 1.138E+014  hours   (4.743E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       1.46e-007       1.32         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.198           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

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