ChemSpider 2D Image | N-[4-(Dimethylamino)benzyl]-4-propoxy-N-(tetrahydro-2-furanylmethyl)benzamide | C24H32N2O3

N-[4-(Dimethylamino)benzyl]-4-propoxy-N-(tetrahydro-2-furanylmethyl)benzamide

  • Molecular FormulaC24H32N2O3
  • Average mass396.522 Da
  • Monoisotopic mass396.241302 Da
  • ChemSpider ID12007243

More details:

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

Benzamide, N-[[4-(dimethylamino)phenyl]methyl]-4-propoxy-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
N-[4-(Dimethylamino)benzyl]-4-propoxy-N-(tetrahydro-2-furanylmethyl)benzamid [German] [ACD/IUPAC Name]
N-[4-(Dimethylamino)benzyl]-4-propoxy-N-(tetrahydro-2-furanylmethyl)benzamide [ACD/IUPAC Name]
N-[4-(Diméthylamino)benzyl]-4-propoxy-N-(tétrahydro-2-furanylméthyl)benzamide [French] [ACD/IUPAC Name]
N-[4-(dimethylamino)benzyl]-4-propoxy-N-(tetrahydrofuran-2-ylmethyl)benzamide
866247-90-7 [RN]
N-(4-Dimethylamino-benzyl)-4-propoxy-N-(tetrahydro-furan-2-ylmethyl)-benzamide
N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)-4-propoxybenzamide
N-{[4-(dimethylamino)phenyl]methyl}-N-(oxolan-2-ylmethyl)(4-propoxyphenyl)carboxamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 580.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 304.7±27.3 °C
Index of Refraction: 1.573
Molar Refractivity: 117.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 1393.42
ACD/KOC (pH 5.5): 5934.91
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1618.26
ACD/KOC (pH 7.4): 6892.56
Polar Surface Area: 42 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 356.2±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-010  (Modified Grain method)
    Subcooled liquid VP: 1.74E-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):  0.8351
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9275 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.996E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -13.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3482
   Biowin2 (Non-Linear Model)     :   0.0344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9471  (months      )
   Biowin4 (Primary Survey Model) :   3.2604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0021
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1380
 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):  2.32E-006 Pa (1.74E-008 mm Hg)
  Log Koa (Koawin est  ): 17.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29 
       Octanol/air (Koa) model:  4.39E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.9343 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.502 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5244
      Log Koc:  3.720 

 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 = 2.533 (BCF = 341.3)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.373E+011  hours   (2.239E+010 days)
    Half-Life from Model Lake : 5.861E+012  hours   (2.442E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       7.28e-007       1            1000       
   Water     8.22            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  4               1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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