ChemSpider 2D Image | 11-[(2S)-1,4-Dioxan-2-yl]-N-(2-methoxyphenyl)undecanamide | C22H35NO4

11-[(2S)-1,4-Dioxan-2-yl]-N-(2-methoxyphenyl)undecanamide

  • Molecular FormulaC22H35NO4
  • Average mass377.518 Da
  • Monoisotopic mass377.256622 Da
  • ChemSpider ID5693359

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1,4-Dioxane-2-undecanamide, N-(2-methoxyphenyl)-, (2S)- [ACD/Index Name]
11-[(2S)-1,4-Dioxan-2-yl]-N-(2-methoxyphenyl)undecanamid [German] [ACD/IUPAC Name]
11-[(2S)-1,4-Dioxan-2-yl]-N-(2-methoxyphenyl)undecanamide [ACD/IUPAC Name]
11-[(2S)-1,4-Dioxan-2-yl]-N-(2-méthoxyphényl)undécanamide [French] [ACD/IUPAC Name]

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

ZINC04811606 [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: 528.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.2±24.6 °C
Index of Refraction: 1.516
Molar Refractivity: 108.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1742.90
ACD/KOC (pH 5.5): 7272.53
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1743.11
ACD/KOC (pH 7.4): 7273.40
Polar Surface Area: 57 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 359.6±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.49E-011  (Modified Grain method)
    Subcooled liquid VP: 1.14E-008 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):  0.8919
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.93271 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.286E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -10.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2152
   Biowin2 (Non-Linear Model)     :   0.0138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2352  (months      )
   Biowin4 (Primary Survey Model) :   3.5661  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5129
   Biowin6 (MITI Non-Linear Model):   0.2682
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5903
 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):  1.52E-006 Pa (1.14E-008 mm Hg)
  Log Koa (Koawin est  ): 14.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97 
       Octanol/air (Koa) model:  240 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.6522 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  853.2
      Log Koc:  2.931 

 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 = 1.613 (BCF = 41.01)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.284E+009  hours   (9.518E+007 days)
    Half-Life from Model Lake : 2.492E+010  hours   (1.038E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.000256        3.79         1000       
   Water     8.07            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  4.98            1.3e+004     0          
     Persistence Time: 3e+003 hr

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