ChemSpider 2D Image | Behenamidopropyl dimethylamine | C27H56N2O

Behenamidopropyl dimethylamine

  • Molecular FormulaC27H56N2O
  • Average mass424.746 Da
  • Monoisotopic mass424.439270 Da
  • ChemSpider ID97943

More details:






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

262-134-8 [EINECS]
60270-33-9 [RN]
Behenamidopropyl dimethylamine
Docosanamide, N-[3-(dimethylamino)propyl]- [ACD/Index Name]
N-[3-(Dimethylamino)propyl]docosanamid [German] [ACD/IUPAC Name]
N-[3-(Dimethylamino)propyl]docosanamide [ACD/IUPAC Name]
N-[3-(Diméthylamino)propyl]docosanamide [French] [ACD/IUPAC Name]
Dimethylaminopropyl behenamide
Docosanamide,N-[3-(dimethylamino)propyl]-
EINECS 262-134-8
More...

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

X4O854526J [DBID]
UNII:X4O854526J [DBID]
UNII-X4O854526J [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 544.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 283.3±25.4 °C
Index of Refraction: 1.464
Molar Refractivity: 134.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 1
ACD/LogP: 9.95
ACD/LogD (pH 5.5): 6.46
ACD/BCF (pH 5.5): 9054.92
ACD/KOC (pH 5.5): 3319.50
ACD/LogD (pH 7.4): 7.68
ACD/BCF (pH 7.4): 151785.75
ACD/KOC (pH 7.4): 55644.09
Polar Surface Area: 32 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 487.4±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) =  9.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-011  (Modified Grain method)
    Subcooled liquid VP: 7.09E-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):  2.386e-005
       log Kow used: 9.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00026273 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.246E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.31  (KowWin est)
  Log Kaw used:  -6.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6586
   Biowin2 (Non-Linear Model)     :   0.3294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2498  (months      )
   Biowin4 (Primary Survey Model) :   3.4214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6281
   Biowin6 (MITI Non-Linear Model):   0.5612
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7653
 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):  9.45E-007 Pa (7.09E-009 mm Hg)
  Log Koa (Koawin est  ): 15.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17 
       Octanol/air (Koa) model:  1.98E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.5168 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.056 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.295E+007
      Log Koc:  7.112 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.31 (estimated)

 Volatilization from Water:
    Henry LC:  6.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.946E+005  hours   (8109 days)
    Half-Life from Model Lake : 2.123E+006  hours   (8.847E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0187          2.11         1000       
   Water     1.37            1.44e+003    1000       
   Soil      31              2.88e+003    1000       
   Sediment  67.6            1.3e+004     0          
     Persistence Time: 4.81e+003 hr




                    

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