ChemSpider 2D Image | 3,4-Dimethoxy-N-(3-pyridinylmethyl)benzamide | C15H16N2O3

3,4-Dimethoxy-N-(3-pyridinylmethyl)benzamide

  • Molecular FormulaC15H16N2O3
  • Average mass272.299 Da
  • Monoisotopic mass272.116089 Da
  • ChemSpider ID518970

More details:

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

3,4-Dimethoxy-N-(3-pyridinylmethyl)benzamid [German] [ACD/IUPAC Name]
3,4-Dimethoxy-N-(3-pyridinylmethyl)benzamide [ACD/IUPAC Name]
3,4-Diméthoxy-N-(3-pyridinylméthyl)benzamide [French] [ACD/IUPAC Name]
3,4-dimethoxy-N-(pyridin-3-ylmethyl)benzamide
3,4-dimethoxy-N-[(pyridin-3-yl)methyl]benzamide
Benzamide, 3,4-dimethoxy-N-(3-pyridinylmethyl)- [ACD/Index Name]
(3,4-dimethoxyphenyl)-N-(3-pyridylmethyl)carboxamide
3,4-Dimethoxy-N-(3-pyridylmethyl)benzamide
3,4-Dimethoxy-N-pyridin-3-ylmethyl-benzamide
86425-46-9 [RN]
More...

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

A1679/0071666 [DBID]
AK-968/40131927 [DBID]
BAS 00646024 [DBID]
MLS000106195 [DBID]
SMR000103164 [DBID]
ZINC00049371 [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: 451.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 226.9±28.7 °C
Index of Refraction: 1.568
Molar Refractivity: 75.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.01
ACD/KOC (pH 5.5): 121.82
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.70
ACD/KOC (pH 7.4): 135.77
Polar Surface Area: 60 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 231.7±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-008  (Modified Grain method)
    Subcooled liquid VP: 7.4E-007 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):  2.4e+004
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4533.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.299E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -13.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9373
   Biowin2 (Non-Linear Model)     :   0.9909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2128  (months      )
   Biowin4 (Primary Survey Model) :   3.7958  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3883
   Biowin6 (MITI Non-Linear Model):   0.1811
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4308
 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):  9.87E-005 Pa (7.4E-007 mm Hg)
  Log Koa (Koawin est  ): 14.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0304 
       Octanol/air (Koa) model:  78.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.523 
       Mackay model           :  0.709 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8646 E-12 cm3/molecule-sec
      Half-Life =     0.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.447 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.616 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1557
      Log Koc:  3.192 

 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 = 0.354 (BCF = 2.257)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.368E+011  hours   (2.236E+010 days)
    Half-Life from Model Lake : 5.855E+012  hours   (2.44E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       4.31e-008       8.89         1000       
   Water     37.3            1.44e+003    1000       
   Soil      62.6            2.88e+003    1000       
   Sediment  0.0898          1.3e+004     0          
     Persistence Time: 1.42e+003 hr

Click to predict properties on the Chemicalize site


Advertisement