ChemSpider 2D Image | N-[4-(Dimethylamino)benzyl]-2-(2,3-dimethylphenoxy)-N-(tetrahydro-2-furanylmethyl)acetamide | C24H32N2O3

N-[4-(Dimethylamino)benzyl]-2-(2,3-dimethylphenoxy)-N-(tetrahydro-2-furanylmethyl)acetamide

  • Molecular FormulaC24H32N2O3
  • Average mass396.522 Da
  • Monoisotopic mass396.241302 Da
  • ChemSpider ID12007261

More details:






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

Acetamide, N-[[4-(dimethylamino)phenyl]methyl]-2-(2,3-dimethylphenoxy)-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
N-[4-(Dimethylamino)benzyl]-2-(2,3-dimethylphenoxy)-N-(tetrahydro-2-furanylmethyl)acetamid [German] [ACD/IUPAC Name]
N-[4-(Dimethylamino)benzyl]-2-(2,3-dimethylphenoxy)-N-(tetrahydro-2-furanylmethyl)acetamide [ACD/IUPAC Name]
N-[4-(Diméthylamino)benzyl]-2-(2,3-diméthylphénoxy)-N-(tétrahydro-2-furanylméthyl)acétamide [French] [ACD/IUPAC Name]
N-[4-(dimethylamino)benzyl]-2-(2,3-dimethylphenoxy)-N-(tetrahydrofuran-2-ylmethyl)acetamide
874192-45-7 [RN]
AF-399/43343373
AGN-PC-00ZJJP
AKOS002265411
AKOS016169776
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 581.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 305.6±30.1 °C
Index of Refraction: 1.575
Molar Refractivity: 117.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 425.51
ACD/KOC (pH 5.5): 2542.46
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 491.83
ACD/KOC (pH 7.4): 2938.74
Polar Surface Area: 42 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 354.4±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) =  4.26

 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):  0.7429
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0578 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.124E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -12.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4575
   Biowin2 (Non-Linear Model)     :   0.1015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7974  (months      )
   Biowin4 (Primary Survey Model) :   3.1234  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0270
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7325
 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  ): 17.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29 
       Octanol/air (Koa) model:  2.78E+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 = 250.0352 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.513 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    :  1.098E+004
      Log Koc:  4.041 

 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 = 2.579 (BCF = 379.2)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.967E+011  hours   (1.236E+010 days)
    Half-Life from Model Lake : 3.236E+012  hours   (1.348E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       1.31e-006       1.03         1000       
   Water     8.12            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  4.56            1.3e+004     0          
     Persistence Time: 3e+003 hr




                    

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