ChemSpider 2D Image | N-[4-(Diethylamino)phenyl]dodecanamide | C22H38N2O

N-[4-(Diethylamino)phenyl]dodecanamide

  • Molecular FormulaC22H38N2O
  • Average mass346.550 Da
  • Monoisotopic mass346.298401 Da
  • ChemSpider ID361468

More details:

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

Dodecanamide, N-[4-(diethylamino)phenyl]- [ACD/Index Name]
N-[4-(Diethylamino)phenyl]dodecanamid [German] [ACD/IUPAC Name]
N-[4-(Diethylamino)phenyl]dodecanamide [ACD/IUPAC Name]
N-[4-(Diéthylamino)phényl]dodécanamide [French] [ACD/IUPAC Name]
5462-74-8 [RN]
N-(4-DIETHYLAMINOPHENYL)DODECANAMIDE

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

NSC13624 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 507.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 260.4±25.4 °C
Index of Refraction: 1.528
Molar Refractivity: 110.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.52
ACD/LogD (pH 5.5): 5.48
ACD/BCF (pH 5.5): 2883.04
ACD/KOC (pH 5.5): 2863.81
ACD/LogD (pH 7.4): 7.03
ACD/BCF (pH 7.4): 102225.59
ACD/KOC (pH 7.4): 101543.77
Polar Surface Area: 32 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 358.6±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) =  7.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-009  (Modified Grain method)
    Subcooled liquid VP: 8.93E-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):  0.004889
       log Kow used: 7.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0029436 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.091E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.17  (KowWin est)
  Log Kaw used:  -6.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6959
   Biowin2 (Non-Linear Model)     :   0.5986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4226  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3500
   Biowin6 (MITI Non-Linear Model):   0.1493
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4329
 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):  1.19E-005 Pa (8.93E-008 mm Hg)
  Log Koa (Koawin est  ): 14.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.252 
       Octanol/air (Koa) model:  30.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.901 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.9219 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.157 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.893E+005
      Log Koc:  5.277 

 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 = 3.076 (BCF = 1192)
       log Kow used: 7.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.707E+005  hours   (1.545E+004 days)
    Half-Life from Model Lake : 4.044E+006  hours   (1.685E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.0259          2.31         1000       
   Water     1.98            900          1000       
   Soil      31.9            1.8e+003     1000       
   Sediment  66.1            8.1e+003     0          
     Persistence Time: 3.25e+003 hr

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