ChemSpider 2D Image | 2-(1-Azepanyl)-N-mesitylpropanamide | C18H28N2O

2-(1-Azepanyl)-N-mesitylpropanamide

  • Molecular FormulaC18H28N2O
  • Average mass288.428 Da
  • Monoisotopic mass288.220154 Da
  • ChemSpider ID2105860

More details:






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

1H-Azepine-1-acetamide, hexahydro-α-methyl-N-(2,4,6-trimethylphenyl)- [ACD/Index Name]
2-(1-Azepanyl)-N-mesitylpropanamid [German] [ACD/IUPAC Name]
2-(1-Azepanyl)-N-mesitylpropanamide [ACD/IUPAC Name]
2-(1-Azépanyl)-N-mésitylpropanamide [French] [ACD/IUPAC Name]
2-(Azepan-1-yl)-N-mesitylpropanamide
118564-52-6 [RN]
2-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)propanamide
2-Azepan-1-yl-N-(2,4,6-trimethyl-phenyl)-propionamide
α-Methyl-N-(2,4,6-trimethylphenyl)-1H-hexahydroazepine-1-acetamide

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

BAS 01217236 [DBID]
BRN 4844342 [DBID]
CBDivE_004079 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 416.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 205.7±25.4 °C
Index of Refraction: 1.554
Molar Refractivity: 88.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 2.00
ACD/KOC (pH 5.5): 14.96
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 88.47
ACD/KOC (pH 7.4): 661.72
Polar Surface Area: 32 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 277.2±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-008  (Modified Grain method)
    Subcooled liquid VP: 9.67E-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):  14.89
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  119.04 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.455E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -8.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7791
   Biowin2 (Non-Linear Model)     :   0.7526
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0282  (months      )
   Biowin4 (Primary Survey Model) :   3.1434  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1048
   Biowin6 (MITI Non-Linear Model):   0.0372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0783
 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):  0.000129 Pa (9.67E-007 mm Hg)
  Log Koa (Koawin est  ): 11.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0233 
       Octanol/air (Koa) model:  0.124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.457 
       Mackay model           :  0.651 
       Octanol/air (Koa) model:  0.909 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.6378 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.554 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9384
      Log Koc:  3.972 

 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 = 1.990 (BCF = 97.71)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.674E+006  hours   (2.781E+005 days)
    Half-Life from Model Lake :  7.28E+007  hours   (3.033E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.00149         2.04         1000       
   Water     9.35            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.785           1.3e+004     0          
     Persistence Time: 2.77e+003 hr




                    

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