ChemSpider 2D Image | 2-Propanamine, N-((4-(dodecyloxy)phenyl)methylene)-2-methyl-, N-oxide | C23H39NO2

2-Propanamine, N-((4-(dodecyloxy)phenyl)methylene)-2-methyl-, N-oxide

  • Molecular FormulaC23H39NO2
  • Average mass361.561 Da
  • Monoisotopic mass361.298065 Da
  • ChemSpider ID4943964
  • Double-bond stereo - Double-bond stereo


More details:






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

2-Propanamine, N-((4-(dodecyloxy)phenyl)methylene)-2-methyl-, N-oxide
Azane, (1,1-dimethylethyl)[[4-(dodecyloxy)phenyl]methylene]-, oxide, (Z)- [ACD/Index Name]
N-{(Z)-[4-(Dodecyloxy)phenyl]methylen}-N-(2-methyl-2-propanyl)aminoxid [German] [ACD/IUPAC Name]
N-{(Z)-[4-(Dodecyloxy)phenyl]methylene}-N-(2-methyl-2-propanyl)amine oxide [ACD/IUPAC Name]
Oxyde de N-{(Z)-[4-(dodécyloxy)phényl]méthylène}-N-(2-méthyl-2-propanyl)amine [French] [ACD/IUPAC Name]
80311-20-2 [RN]
DOPBN
N-TERT-BUTYL-1-[4-(DODECYLOXY)PHENYL]METHANIMINE OXIDE
α-(4-Dodecyloxyphenyl)-N-tert-butyl nitrone

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

Density: 0.9±0.1 g/cm3
Boiling Point: 476.2±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 153.4±31.3 °C
Index of Refraction: 1.509
Molar Refractivity: 114.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.05
ACD/LogD (pH 5.5): 8.41
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 899042.38
ACD/LogD (pH 7.4): 8.41
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 899148.00
Polar Surface Area: 38 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 384.5±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-016  (Modified Grain method)
    Subcooled liquid VP: 1.49E-013 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):  0.4526
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2682e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-cationic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.322E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -11.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6313
   Biowin2 (Non-Linear Model)     :   0.5570
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4260  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5174  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4554
   Biowin6 (MITI Non-Linear Model):   0.3966
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4566
 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):  1.99E-011 Pa (1.49E-013 mm Hg)
  Log Koa (Koawin est  ): 16.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E+005 
       Octanol/air (Koa) model:  2.64E+003 
   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 =  51.9684 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.470 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    :  3.89E+006
      Log Koc:  6.590 

 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 = 1.850 (BCF = 70.79)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.71E+009  hours   (3.629E+008 days)
    Half-Life from Model Lake : 9.502E+010  hours   (3.959E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.129           4.94         1000       
   Water     12.6            900          1000       
   Soil      70.7            1.8e+003     1000       
   Sediment  16.6            8.1e+003     0          
     Persistence Time: 1.41e+003 hr




                    

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