ChemSpider 2D Image | N-(4-Ethoxyphenyl)-12-(4-methylphenyl)dodecanamide | C27H39NO2

N-(4-Ethoxyphenyl)-12-(4-methylphenyl)dodecanamide

  • Molecular FormulaC27H39NO2
  • Average mass409.604 Da
  • Monoisotopic mass409.298065 Da
  • ChemSpider ID2400483

More details:

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

Benzenedodecanamide, N-(4-ethoxyphenyl)-4-methyl- [ACD/Index Name]
N-(4-Ethoxyphenyl)-12-(4-methylphenyl)dodecanamid [German] [ACD/IUPAC Name]
N-(4-Ethoxyphenyl)-12-(4-methylphenyl)dodecanamide [ACD/IUPAC Name]
N-(4-Éthoxyphényl)-12-(4-méthylphényl)dodécanamide [French] [ACD/IUPAC Name]
12-p-Tolyl-dodecanoic acid (4-ethoxy-phenyl)-amide

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

BAS 03662519 [DBID]
ZINC05043733 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 573.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 300.9±25.4 °C
Index of Refraction: 1.542
Molar Refractivity: 127.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 8.79
ACD/LogD (pH 5.5): 7.43
ACD/BCF (pH 5.5): 258768.22
ACD/KOC (pH 5.5): 260691.13
ACD/LogD (pH 7.4): 7.43
ACD/BCF (pH 7.4): 258789.25
ACD/KOC (pH 7.4): 260712.31
Polar Surface Area: 38 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 405.1±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) =  8.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-012  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  7.566e-005
       log Kow used: 8.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4399e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.34E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.431E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.84  (KowWin est)
  Log Kaw used:  -7.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0039
   Biowin2 (Non-Linear Model)     :   0.9639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0319  (months      )
   Biowin4 (Primary Survey Model) :   3.4022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4109
   Biowin6 (MITI Non-Linear Model):   0.2309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6045
 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):  1.63E-007 Pa (1.22E-009 mm Hg)
  Log Koa (Koawin est  ): 16.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.4 
       Octanol/air (Koa) model:  5.66E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.5553 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.089 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.555E+006
      Log Koc:  6.192 

 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 = 0.792 (BCF = 6.197)
       log Kow used: 8.84 (estimated)

 Volatilization from Water:
    Henry LC:  7.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.614E+006  hours   (6.727E+004 days)
    Half-Life from Model Lake : 1.761E+007  hours   (7.338E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0429          6.18         1000       
   Water     1.33            1.44e+003    1000       
   Soil      32.9            2.88e+003    1000       
   Sediment  65.7            1.3e+004     0          
     Persistence Time: 5.01e+003 hr

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