ChemSpider 2D Image | N-[2-(Dimethylamino)ethyl]-2-methoxybenzamide | C12H18N2O2

N-[2-(Dimethylamino)ethyl]-2-methoxybenzamide

  • Molecular FormulaC12H18N2O2
  • Average mass222.283 Da
  • Monoisotopic mass222.136826 Da
  • ChemSpider ID117310

More details:

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

Benzamide, N-[2-(dimethylamino)ethyl]-2-methoxy- [ACD/Index Name]
N-[2-(Dimethylamino)ethyl]-2-methoxybenzamid [German] [ACD/IUPAC Name]
N-[2-(Dimethylamino)ethyl]-2-methoxybenzamide [ACD/IUPAC Name]
N-[2-(Diméthylamino)éthyl]-2-méthoxybenzamide [French] [ACD/IUPAC Name]
78798-46-6 [RN]
Benzamide, N-(2-(dimethylamino)ethyl)-2-methoxy-
N-(2-(Dimethylamino)ethyl)-2-methoxybenzamide
N-(2-Dimethylaminoethyl)-2-anisamide
N-(2-dimethylaminoethyl)-2-methoxybenzamide
N-(2-Dimethylaminoethyl)-o-anisamide
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 365.1±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 174.6±23.7 °C
Index of Refraction: 1.522
Molar Refractivity: 64.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.74
ACD/LogD (pH 5.5): -1.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.57
ACD/BCF (pH 7.4): 1.17
ACD/KOC (pH 7.4): 27.41
Polar Surface Area: 42 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 210.6±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) =  0.98
    Log Kow (Exper. database match) =  1.14
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-006  (Modified Grain method)
    Subcooled liquid VP: 3.22E-005 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):  3557
       log Kow used: 1.14 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43480 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.998E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (exp database)
  Log Kaw used:  -11.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7785
   Biowin2 (Non-Linear Model)     :   0.9288
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3408  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5216  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4208
   Biowin6 (MITI Non-Linear Model):   0.2451
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1971
 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):  0.00429 Pa (3.22E-005 mm Hg)
  Log Koa (Koawin est  ): 12.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000699 
       Octanol/air (Koa) model:  0.439 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0246 
       Mackay model           :  0.0529 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.8563 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.168 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0388 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  223.7
      Log Koc:  2.350 

 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 = 0.178 (BCF = 1.506)
       log Kow used: 1.14 (expkow database)

 Volatilization from Water:
    Henry LC:  1.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.619E+009  hours   (1.924E+008 days)
    Half-Life from Model Lake : 5.038E+010  hours   (2.099E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.45e-006       2.34         1000       
   Water     38.9            900          1000       
   Soil      61              1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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