ChemSpider 2D Image | 3,4-Diethoxy-N-(2-furylmethyl)benzamide | C16H19NO4

3,4-Diethoxy-N-(2-furylmethyl)benzamide

  • Molecular FormulaC16H19NO4
  • Average mass289.326 Da
  • Monoisotopic mass289.131409 Da
  • ChemSpider ID685187

More details:

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

3,4-Diethoxy-N-(2-furylmethyl)benzamid [German] [ACD/IUPAC Name]
3,4-Diethoxy-N-(2-furylmethyl)benzamide [ACD/IUPAC Name]
3,4-Diéthoxy-N-(2-furylméthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4-diethoxy-N-(2-furanylmethyl)- [ACD/Index Name]
3,4-diethoxy-N-(furan-2-ylmethyl)benzamide
3,4-Diethoxy-N-furan-2-ylmethyl-benzamide
5735-98-8 [RN]
MFCD01195911

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

BAS 00855662 [DBID]
BIM-0029592.P001 [DBID]
CBMicro_029738 [DBID]
ZINC00279251 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 428.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 213.2±28.7 °C
Index of Refraction: 1.536
Molar Refractivity: 79.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.59
ACD/KOC (pH 5.5): 501.76
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.59
ACD/KOC (pH 7.4): 501.76
Polar Surface Area: 61 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 254.3±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-008  (Modified Grain method)
    Subcooled liquid VP: 8.47E-007 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):  46.45
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.311 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.492E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -10.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0838
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3893  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7900  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4617
   Biowin6 (MITI Non-Linear Model):   0.3097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0628
 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):  0.000113 Pa (8.47E-007 mm Hg)
  Log Koa (Koawin est  ): 12.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0266 
       Octanol/air (Koa) model:  2.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.49 
       Mackay model           :  0.68 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.2692 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.585 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2872
      Log Koc:  3.458 

 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 = 1.540 (BCF = 34.65)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.115E+008  hours   (1.715E+007 days)
    Half-Life from Model Lake : 4.489E+009  hours   (1.871E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       4.31e-005       1.84         1000       
   Water     13.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.247           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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