ChemSpider 2D Image | N-[2-(2-Isopropyl-5-methylphenoxy)ethyl]-3,4,5-trimethoxybenzamide | C22H29NO5

N-[2-(2-Isopropyl-5-methylphenoxy)ethyl]-3,4,5-trimethoxybenzamide

  • Molecular FormulaC22H29NO5
  • Average mass387.469 Da
  • Monoisotopic mass387.204559 Da
  • ChemSpider ID1486862

More details:

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

Benzamide, 3,4,5-trimethoxy-N-[2-[5-methyl-2-(1-methylethyl)phenoxy]ethyl]- [ACD/Index Name]
N-[2-(2-Isopropyl-5-methylphenoxy)ethyl]-3,4,5-trimethoxybenzamid [German] [ACD/IUPAC Name]
N-[2-(2-Isopropyl-5-methylphenoxy)ethyl]-3,4,5-trimethoxybenzamide [ACD/IUPAC Name]
N-[2-(2-Isopropyl-5-méthylphénoxy)éthyl]-3,4,5-triméthoxybenzamide [French] [ACD/IUPAC Name]
3,4,5-trimethoxy-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzamide
3,4,5-trimethoxy-N-{2-[5-methyl-2-(propan-2-yl)phenoxy]ethyl}benzamide
329919-76-8 [RN]
5925-73-5 [RN]
MFCD00350067
N-[2-(2-isopropyl-5-methyl-phenoxy)ethyl]-3,4,5-trimethoxy-benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0975/0045574 [DBID]
BIM-0037841.P001 [DBID]
CBMicro_037926 [DBID]
ZINC02326923 [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: 506.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 260.0±30.1 °C
    Index of Refraction: 1.534
    Molar Refractivity: 109.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 178.86
    ACD/KOC (pH 5.5): 1425.46
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 178.86
    ACD/KOC (pH 7.4): 1425.46
    Polar Surface Area: 66 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 37.7±3.0 dyne/cm
    Molar Volume: 353.0±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-011  (Modified Grain method)
    Subcooled liquid VP: 6.7E-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):  0.5786
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.095773 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.379E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -12.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4102
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9065  (months      )
   Biowin4 (Primary Survey Model) :   3.6655  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6406
   Biowin6 (MITI Non-Linear Model):   0.4116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2959
 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):  8.93E-007 Pa (6.7E-009 mm Hg)
  Log Koa (Koawin est  ): 16.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36 
       Octanol/air (Koa) model:  1.36E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.8343 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.694 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.382E+005
      Log Koc:  5.140 

 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 = 2.727 (BCF = 533.5)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.294E+010  hours   (3.873E+009 days)
    Half-Life from Model Lake : 1.014E+012  hours   (4.225E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       1.08e-005       1.39         1000       
   Water     7.78            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  6.84            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

    Click to predict properties on the Chemicalize site


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