ChemSpider 2D Image | N-[2-(2-Methoxyphenyl)ethyl]-5-[(2-methoxy-4-propylphenoxy)methyl]-2-furamide | C25H29NO5

N-[2-(2-Methoxyphenyl)ethyl]-5-[(2-methoxy-4-propylphenoxy)methyl]-2-furamide

  • Molecular FormulaC25H29NO5
  • Average mass423.501 Da
  • Monoisotopic mass423.204559 Da
  • ChemSpider ID1029749

More details:






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

2-Furancarboxamide, N-[2-(2-methoxyphenyl)ethyl]-5-[(2-methoxy-4-propylphenoxy)methyl]- [ACD/Index Name]
N-[2-(2-Methoxyphenyl)ethyl]-5-[(2-methoxy-4-propylphenoxy)methyl]-2-furamid [German] [ACD/IUPAC Name]
N-[2-(2-Methoxyphenyl)ethyl]-5-[(2-methoxy-4-propylphenoxy)methyl]-2-furamide [ACD/IUPAC Name]
N-[2-(2-Méthoxyphényl)éthyl]-5-[(2-méthoxy-4-propylphénoxy)méthyl]-2-furamide [French] [ACD/IUPAC Name]
5-(2-METHOXY-4-PROPYLPHENOXYMETHYL)-N-[2-(2-METHOXYPHENYL)ETHYL]FURAN-2-CARBOXAMIDE
5-[(2-METHOXY-4-PROPYLPHENOXY)METHYL]-N-[2-(2-METHOXYPHENYL)ETHYL]FURAN-2-CARBOXAMIDE
N-[2-(2-methoxyphenyl)ethyl]{5-[(2-methoxy-4-propylphenoxy)methyl](2-furyl)}ca rboxamide
N-[2-(2-methoxyphenyl)ethyl]{5-[(2-methoxy-4-propylphenoxy)methyl](2-furyl)}carboxamide
N-[2-(2-METHOXYPHENYL)ETHYL]-5-[(2-METHOXY-4-PROPYLPHENOXY)METHYL]FURAN-2-CARBOXAMIDE

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

AK-968/15363045 [DBID]
ZINC00999767 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 583.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 306.9±30.1 °C
Index of Refraction: 1.559
Molar Refractivity: 120.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2118.20
ACD/KOC (pH 5.5): 8362.26
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2118.20
ACD/KOC (pH 7.4): 8362.26
Polar Surface Area: 70 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 371.8±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-012  (Modified Grain method)
    Subcooled liquid VP: 4.07E-010 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):  0.04496
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.005327 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.020E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -12.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2611
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8850  (months      )
   Biowin4 (Primary Survey Model) :   3.5364  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1714
   Biowin6 (MITI Non-Linear Model):   0.0383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4943
 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):  5.43E-008 Pa (4.07E-010 mm Hg)
  Log Koa (Koawin est  ): 17.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  55.3 
       Octanol/air (Koa) model:  1.1E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.3395 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.693 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.155E+006
      Log Koc:  6.063 

 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 = 3.526 (BCF = 3356)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.129E+010  hours   (2.971E+009 days)
    Half-Life from Model Lake : 7.778E+011  hours   (3.241E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       0.000193        1.39         1000       
   Water     4.1             1.44e+003    1000       
   Soil      61.4            2.88e+003    1000       
   Sediment  34.5            1.3e+004     0          
     Persistence Time: 4.26e+003 hr




                    

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