ChemSpider 2D Image | N-(3,4-Dimethoxyphenyl)-5-[(2-methoxyphenoxy)methyl]-2-furamide | C21H21NO6

N-(3,4-Dimethoxyphenyl)-5-[(2-methoxyphenoxy)methyl]-2-furamide

  • Molecular FormulaC21H21NO6
  • Average mass383.395 Da
  • Monoisotopic mass383.136902 Da
  • ChemSpider ID931031

More details:






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

2-Furancarboxamide, N-(3,4-dimethoxyphenyl)-5-[(2-methoxyphenoxy)methyl]- [ACD/Index Name]
N-(3,4-Dimethoxyphenyl)-5-[(2-methoxyphenoxy)methyl]-2-furamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethoxyphenyl)-5-[(2-methoxyphenoxy)methyl]-2-furamide [ACD/IUPAC Name]
N-(3,4-Diméthoxyphényl)-5-[(2-méthoxyphénoxy)méthyl]-2-furamide [French] [ACD/IUPAC Name]
438471-45-5 [RN]
5-(2-Methoxy-phenoxymethyl)-furan-2-carboxylic acid (3,4-dimethoxy-phenyl)-amide
AC1LLXBJ
AGN-PC-0K0EMK
AK-968/15255480
CHEMBL1404238
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 08303199 [DBID]
MLS000529518 [DBID]
NCGC00101066-01 [DBID]
SMR000121993 [DBID]
ZINC00812297 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 463.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 233.9±28.7 °C
Index of Refraction: 1.593
Molar Refractivity: 104.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 122.01
ACD/KOC (pH 5.5): 1084.03
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 122.01
ACD/KOC (pH 7.4): 1084.01
Polar Surface Area: 79 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 307.8±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-011  (Modified Grain method)
    Subcooled liquid VP: 3.12E-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):  15.15
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1474 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.527E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -13.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3028
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0652  (months      )
   Biowin4 (Primary Survey Model) :   3.8085  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4986
   Biowin6 (MITI Non-Linear Model):   0.2057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1247
 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):  4.16E-007 Pa (3.12E-009 mm Hg)
  Log Koa (Koawin est  ): 16.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.21 
       Octanol/air (Koa) model:  3.28E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.1862 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.094E+004
      Log Koc:  4.612 

 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 = 1.471 (BCF = 29.59)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.474E+011  hours   (3.948E+010 days)
    Half-Life from Model Lake : 1.034E+013  hours   (4.307E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       2.76e-006       1.23         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.194           1.3e+004     0          
     Persistence Time: 2.59e+003 hr




                    

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