ChemSpider 2D Image | N-[5-(Dimethylamino)-2,2,4,6-tetramethyl-2,3-dihydro-1-benzofuran-7-yl]-2,2-dimethyldodecanamide | C28H48N2O2

N-[5-(Dimethylamino)-2,2,4,6-tetramethyl-2,3-dihydro-1-benzofuran-7-yl]-2,2-dimethyldodecanamide

  • Molecular FormulaC28H48N2O2
  • Average mass444.693 Da
  • Monoisotopic mass444.371582 Da
  • ChemSpider ID8065363

More details:

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

Dodecanamide, N-[5-(dimethylamino)-2,3-dihydro-2,2,4,6-tetramethyl-7-benzofuranyl]-2,2-dimethyl- [ACD/Index Name]
N-[5-(Dimethylamino)-2,2,4,6-tetramethyl-2,3-dihydro-1-benzofuran-7-yl]-2,2-dimethyldodecanamid [German] [ACD/IUPAC Name]
N-[5-(Dimethylamino)-2,2,4,6-tetramethyl-2,3-dihydro-1-benzofuran-7-yl]-2,2-dimethyldodecanamide [ACD/IUPAC Name]
N-[5-(Diméthylamino)-2,2,4,6-tétraméthyl-2,3-dihydro-1-benzofuran-7-yl]-2,2-diméthyldodécanamide [French] [ACD/IUPAC Name]
2,2-Dimethyl-dodecanoic acid (5-dimethylamino-2,2,4,6-tetramethyl-2,3-dihydro-benzofuran-7-yl)-amide

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

Density: 1.0±0.1 g/cm3
Boiling Point: 560.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 292.7±30.1 °C
Index of Refraction: 1.528
Molar Refractivity: 138.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 8.69
ACD/LogD (pH 5.5): 7.49
ACD/BCF (pH 5.5): 129641.16
ACD/KOC (pH 5.5): 61479.34
ACD/LogD (pH 7.4): 8.80
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1264166.50
Polar Surface Area: 42 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 449.7±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) =  8.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.76E-012  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  0.0001043
       log Kow used: 8.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4344e-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 :   1.82E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.915E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.42  (KowWin est)
  Log Kaw used:  -8.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5772
   Biowin2 (Non-Linear Model)     :   0.3868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4988  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9573  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2362
   Biowin6 (MITI Non-Linear Model):   0.0252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8032
 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):  2.15E-007 Pa (1.61E-009 mm Hg)
  Log Koa (Koawin est  ): 16.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14 
       Octanol/air (Koa) model:  8.67E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.5944 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.577 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    :  1.178E+006
      Log Koc:  6.071 

 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 = 1.369 (BCF = 23.37)
       log Kow used: 8.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.784E+006  hours   (2.827E+005 days)
    Half-Life from Model Lake : 7.401E+007  hours   (3.084E+006 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       0.00466         1.15         1000       
   Water     0.74            4.32e+003    1000       
   Soil      40.4            8.64e+003    1000       
   Sediment  58.8            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

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