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ChemSpider 2D Image | N-[4-(Dimethylamino)benzyl]-4-ethoxy-N-(tetrahydro-2-furanylmethyl)benzamide | C23H30N2O3

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

  • Molecular FormulaC23H30N2O3
  • Average mass382.496 Da
  • Monoisotopic mass382.225647 Da
  • ChemSpider ID12007231

More details:






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

Benzamide, N-[[4-(dimethylamino)phenyl]methyl]-4-ethoxy-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
N-[4-(Dimethylamino)benzyl]-4-ethoxy-N-(tetrahydro-2-furanylmethyl)benzamid [German] [ACD/IUPAC Name]
N-[4-(Dimethylamino)benzyl]-4-ethoxy-N-(tetrahydro-2-furanylmethyl)benzamide [ACD/IUPAC Name]
N-[4-(Diméthylamino)benzyl]-4-éthoxy-N-(tétrahydro-2-furanylméthyl)benzamide [French] [ACD/IUPAC Name]
N-[4-(dimethylamino)benzyl]-4-ethoxy-N-(tetrahydrofuran-2-ylmethyl)benzamide
N-{[4-(dimethylamino)phenyl]methyl}(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)carboxamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 571.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 299.1±27.3 °C
Index of Refraction: 1.578
Molar Refractivity: 112.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 579.51
ACD/KOC (pH 5.5): 3167.25
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 673.03
ACD/KOC (pH 7.4): 3678.38
Polar Surface Area: 42 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 339.7±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-010  (Modified Grain method)
    Subcooled liquid VP: 3.43E-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):  2.677
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.403 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.844E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -13.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3549
   Biowin2 (Non-Linear Model)     :   0.0417
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9781  (months      )
   Biowin4 (Primary Survey Model) :   3.2807  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0056
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1640
 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):  4.57E-006 Pa (3.43E-008 mm Hg)
  Log Koa (Koawin est  ): 16.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.656 
       Octanol/air (Koa) model:  1.88E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 251.6636 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.510 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2843
      Log Koc:  3.454 

 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 = 2.155 (BCF = 142.9)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.982E+011  hours   (2.909E+010 days)
    Half-Life from Model Lake : 7.617E+012  hours   (3.174E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       2.88e-007       1.02         1000       
   Water     8.87            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.3             1.3e+004     0          
     Persistence Time: 2.87e+003 hr




                    

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