ChemSpider 2D Image | N-Nonyl-4-(octanoylamino)benzamide | C24H40N2O2

N-Nonyl-4-(octanoylamino)benzamide

  • Molecular FormulaC24H40N2O2
  • Average mass388.587 Da
  • Monoisotopic mass388.308990 Da
  • ChemSpider ID2700799

More details:

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

Benzamide, N-nonyl-4-[(1-oxooctyl)amino]- [ACD/Index Name]
N-Nonyl-4-(octanoylamino)benzamid [German] [ACD/IUPAC Name]
N-Nonyl-4-(octanoylamino)benzamide [ACD/IUPAC Name]
N-Nonyl-4-(octanoylamino)benzamide [French] [ACD/IUPAC Name]
N-[4-(N-nonylcarbamoyl)phenyl]octanamide
N-NONYL-4-OCTANAMIDOBENZAMIDE

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

A0425/0019677 [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: 576.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 156.6±25.5 °C
Index of Refraction: 1.516
Molar Refractivity: 119.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 7.60
ACD/LogD (pH 5.5): 7.53
ACD/BCF (pH 5.5): 312422.56
ACD/KOC (pH 5.5): 298339.31
ACD/LogD (pH 7.4): 7.53
ACD/BCF (pH 7.4): 312422.56
ACD/KOC (pH 7.4): 298339.31
Polar Surface Area: 58 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 394.0±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) =  7.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-013  (Modified Grain method)
    Subcooled liquid VP: 1.53E-010 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):  0.002628
       log Kow used: 7.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0042451 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.611E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.19  (KowWin est)
  Log Kaw used:  -7.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1997
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8287  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2361  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5348
   Biowin6 (MITI Non-Linear Model):   0.4040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1121
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.04E-008 Pa (1.53E-010 mm Hg)
  Log Koa (Koawin est  ): 14.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  147 
       Octanol/air (Koa) model:  200 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.2206 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.040 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.519E+004
      Log Koc:  4.979 

 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 = 3.055 (BCF = 1135)
       log Kow used: 7.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.477E+006  hours   (1.032E+005 days)
    Half-Life from Model Lake : 2.702E+007  hours   (1.126E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.167           6.08         1000       
   Water     3.87            360          1000       
   Soil      31.6            720          1000       
   Sediment  64.3            3.24e+003    0          
     Persistence Time: 1.29e+003 hr

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