ChemSpider 2D Image | 4-Isopropoxy-N-(4-methoxyphenyl)benzamide | C17H19NO3

4-Isopropoxy-N-(4-methoxyphenyl)benzamide

  • Molecular FormulaC17H19NO3
  • Average mass285.338 Da
  • Monoisotopic mass285.136505 Da
  • ChemSpider ID719252

More details:

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

4-Isopropoxy-N-(4-methoxyphenyl)benzamid [German] [ACD/IUPAC Name]
4-Isopropoxy-N-(4-methoxyphenyl)benzamide [ACD/IUPAC Name]
4-Isopropoxy-N-(4-méthoxyphényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, N-(4-methoxyphenyl)-4-(1-methylethoxy)- [ACD/Index Name]
4-Isopropoxy-N-(4-methoxy-phenyl)-benzamide
722460-99-3 [RN]
AC1LGLGE
AGN-PC-0JWL7L
AKOS000500928
ARONIS012168
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-670/12354993 [DBID]
ZINC00341329 [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: 365.6±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.2±3.0 kJ/mol
    Flash Point: 174.9±23.7 °C
    Index of Refraction: 1.583
    Molar Refractivity: 83.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.56
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 191.44
    ACD/KOC (pH 5.5): 1496.51
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 191.44
    ACD/KOC (pH 7.4): 1496.51
    Polar Surface Area: 48 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 42.4±3.0 dyne/cm
    Molar Volume: 249.7±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-008  (Modified Grain method)
    Subcooled liquid VP: 7.75E-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):  8.998
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7447 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.594E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -9.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0857
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3981  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7957  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3966
   Biowin6 (MITI Non-Linear Model):   0.2208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5438
 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):  0.000103 Pa (7.75E-007 mm Hg)
  Log Koa (Koawin est  ): 13.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.029 
       Octanol/air (Koa) model:  4.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.512 
       Mackay model           :  0.699 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.8502 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.927 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.605 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  524.5
      Log Koc:  2.720 

 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 = 2.203 (BCF = 159.7)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  7.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.313E+008  hours   (5.473E+006 days)
    Half-Life from Model Lake : 1.433E+009  hours   (5.97E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.000132        5.85         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.54            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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