ChemSpider 2D Image | 4-Butoxy-N-(2-ethoxyphenyl)benzamide | C19H23NO3

4-Butoxy-N-(2-ethoxyphenyl)benzamide

  • Molecular FormulaC19H23NO3
  • Average mass313.391 Da
  • Monoisotopic mass313.167786 Da
  • ChemSpider ID1696342

More details:

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

4-Butoxy-N-(2-ethoxyphenyl)benzamid [German] [ACD/IUPAC Name]
4-Butoxy-N-(2-ethoxyphenyl)benzamide [ACD/IUPAC Name]
4-Butoxy-N-(2-éthoxyphényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-butoxy-N-(2-ethoxyphenyl)- [ACD/Index Name]
(4-butoxyphenyl)-N-(2-ethoxyphenyl)carboxamide

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

ZINC02953835 [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: 397.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 194.1±23.7 °C
Index of Refraction: 1.571
Molar Refractivity: 92.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 826.71
ACD/KOC (pH 5.5): 4264.23
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 826.70
ACD/KOC (pH 7.4): 4264.22
Polar Surface Area: 48 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 282.3±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-009  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  2.345
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.096422 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.482E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -9.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1807
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6345  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0243  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5611
   Biowin6 (MITI Non-Linear Model):   0.4323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5121
 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):  1.83E-005 Pa (1.37E-007 mm Hg)
  Log Koa (Koawin est  ): 13.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.164 
       Octanol/air (Koa) model:  8.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.856 
       Mackay model           :  0.929 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.3702 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2173
      Log Koc:  3.337 

 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 = 2.582 (BCF = 382.2)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.793E+007  hours   (3.247E+006 days)
    Half-Life from Model Lake : 8.502E+008  hours   (3.542E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.00089         5.2          1000       
   Water     10.6            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  4.56            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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