ChemSpider 2D Image | 3,5-Dichloro-N-[4-(dimethylamino)benzyl]-4-ethoxy-N-(tetrahydro-2-furanylmethyl)benzamide | C23H28Cl2N2O3

3,5-Dichloro-N-[4-(dimethylamino)benzyl]-4-ethoxy-N-(tetrahydro-2-furanylmethyl)benzamide

  • Molecular FormulaC23H28Cl2N2O3
  • Average mass451.386 Da
  • Monoisotopic mass450.147705 Da
  • ChemSpider ID12007253

More details:

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

3,5-Dichlor-N-[4-(dimethylamino)benzyl]-4-ethoxy-N-(tetrahydro-2-furanylmethyl)benzamid [German] [ACD/IUPAC Name]
3,5-Dichloro-N-[4-(dimethylamino)benzyl]-4-ethoxy-N-(tetrahydro-2-furanylmethyl)benzamide [ACD/IUPAC Name]
3,5-Dichloro-N-[4-(diméthylamino)benzyl]-4-éthoxy-N-(tétrahydro-2-furanylméthyl)benzamide [French] [ACD/IUPAC Name]
3,5-dichloro-N-[4-(dimethylamino)benzyl]-4-ethoxy-N-(tetrahydrofuran-2-ylmethyl)benzamide
Benzamide, 3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-4-ethoxy-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
(3,5-dichloro-4-ethoxyphenyl)-N-{[4-(dimethylamino)phenyl]methyl}-N-(oxolan-2-ylmethyl)carboxamide
3,5-Dichloro-N-(4-dimethylamino-benzyl)-4-ethoxy-N-(tetrahydro-furan-2-ylmethyl)-benzamide
3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-4-ethoxy-N-(oxolan-2-ylmethyl)benzamide
872867-00-0 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 615.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 326.3±31.5 °C
Index of Refraction: 1.589
Molar Refractivity: 122.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 5492.98
ACD/KOC (pH 5.5): 15729.26
ACD/LogD (pH 7.4): 5.32
ACD/BCF (pH 7.4): 6540.17
ACD/KOC (pH 7.4): 18727.92
Polar Surface Area: 42 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 363.6±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-011  (Modified Grain method)
    Subcooled liquid VP: 3.84E-009 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):  0.07892
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31226 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.98E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.897E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -13.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0428
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4126  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8506  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2146
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7777
 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):  5.12E-007 Pa (3.84E-009 mm Hg)
  Log Koa (Koawin est  ): 18.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.86 
       Octanol/air (Koa) model:  6.68E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7771
      Log Koc:  3.891 

 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 = 3.147 (BCF = 1404)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  8.98E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.385E+012  hours   (5.772E+010 days)
    Half-Life from Model Lake : 1.511E+013  hours   (6.296E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       4.52e-007       1.02         1000       
   Water     2.9             4.32e+003    1000       
   Soil      83              8.64e+003    1000       
   Sediment  14.1            3.89e+004    0          
     Persistence Time: 9.47e+003 hr

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