ChemSpider 2D Image | 4-[(3-Methoxyphenoxy)methyl]-N-(2-thienylmethyl)benzamide | C20H19NO3S

4-[(3-Methoxyphenoxy)methyl]-N-(2-thienylmethyl)benzamide

  • Molecular FormulaC20H19NO3S
  • Average mass353.435 Da
  • Monoisotopic mass353.108551 Da
  • ChemSpider ID2844686

More details:

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

4-[(3-Methoxyphenoxy)methyl]-N-(2-thienylmethyl)benzamid [German] [ACD/IUPAC Name]
4-[(3-Methoxyphenoxy)methyl]-N-(2-thienylmethyl)benzamide [ACD/IUPAC Name]
4-[(3-Méthoxyphénoxy)méthyl]-N-(2-thiénylméthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[(3-methoxyphenoxy)methyl]-N-(2-thienylmethyl)- [ACD/Index Name]
4-(3-METHOXYPHENOXYMETHYL)-N-(THIOPHEN-2-YLMETHYL)BENZAMIDE
4-(3-Methoxy-phenoxymethyl)-N-thiophen-2-ylmethyl-benzamide
4-[(3-methoxyphenoxy)methyl]-N-(thiophen-2-ylmethyl)benzamide
4-[(3-METHOXYPHENOXY)METHYL]-N-[(THIOPHEN-2-YL)METHYL]BENZAMIDE
514816-79-6 [RN]
AC1MTX18
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 567.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 297.0±30.1 °C
    Index of Refraction: 1.614
    Molar Refractivity: 100.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 3.96
    ACD/BCF (pH 5.5): 607.81
    ACD/KOC (pH 5.5): 3421.55
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 607.81
    ACD/KOC (pH 7.4): 3421.54
    Polar Surface Area: 76 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 288.7±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-011  (Modified Grain method)
    Subcooled liquid VP: 5.57E-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):  0.6942
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29558 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.653E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -11.609  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0533
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2477  (months      )
   Biowin4 (Primary Survey Model) :   3.6975  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1572
   Biowin6 (MITI Non-Linear Model):   0.0450
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5197
 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):  7.43E-007 Pa (5.57E-009 mm Hg)
  Log Koa (Koawin est  ): 16.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.04 
       Octanol/air (Koa) model:  3.97E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.8564 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.327E+004
      Log Koc:  4.522 

 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 = 2.843 (BCF = 697)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.828E+010  hours   (7.618E+008 days)
    Half-Life from Model Lake : 1.995E+011  hours   (8.311E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       6.2e-005        1.19         1000       
   Water     7.45            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  9.27            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

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