ChemSpider 2D Image | N-(2,3-Dimethylphenyl)nonanamide | C17H27NO

N-(2,3-Dimethylphenyl)nonanamide

  • Molecular FormulaC17H27NO
  • Average mass261.402 Da
  • Monoisotopic mass261.209259 Da
  • ChemSpider ID1381246

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

N-(2,3-Dimethylphenyl)nonanamid [German] [ACD/IUPAC Name]
N-(2,3-Dimethylphenyl)nonanamide [ACD/IUPAC Name]
N-(2,3-Diméthylphényl)nonanamide [French] [ACD/IUPAC Name]
Nonanamide, N-(2,3-dimethylphenyl)- [ACD/Index Name]
445287-62-7 [RN]
AC1LX5JR
AGN-PC-0K8STW
AKOS003286292
MCULE-9353088467
MFCD02371435
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15255352 [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: 399.3±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.0±3.0 kJ/mol
    Flash Point: 245.5±4.2 °C
    Index of Refraction: 1.523
    Molar Refractivity: 82.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.72
    ACD/LogD (pH 5.5): 5.77
    ACD/BCF (pH 5.5): 14205.96
    ACD/KOC (pH 5.5): 32652.61
    ACD/LogD (pH 7.4): 5.77
    ACD/BCF (pH 7.4): 14206.93
    ACD/KOC (pH 7.4): 32654.83
    Polar Surface Area: 29 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 36.4±3.0 dyne/cm
    Molar Volume: 270.6±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-007  (Modified Grain method)
    Subcooled liquid VP: 4.65E-006 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):  0.9587
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22305 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.750E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -5.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0510
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7159  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8080  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5150
   Biowin6 (MITI Non-Linear Model):   0.4665
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9770
 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):  0.00062 Pa (4.65E-006 mm Hg)
  Log Koa (Koawin est  ): 10.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00484 
       Octanol/air (Koa) model:  0.0129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.149 
       Mackay model           :  0.279 
       Octanol/air (Koa) model:  0.508 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.3179 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.453 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.214 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7923
      Log Koc:  3.899 

 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 = 159.5)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.734E+004  hours   (722.5 days)
    Half-Life from Model Lake : 1.893E+005  hours   (7887 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       0.103           4.91         1000       
   Water     10.1            900          1000       
   Soil      63              1.8e+003     1000       
   Sediment  26.8            8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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