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ChemSpider 2D Image | MFCD02667991 | C21H35NO

MFCD02667991

  • Molecular FormulaC21H35NO
  • Average mass317.509 Da
  • Monoisotopic mass317.271851 Da
  • ChemSpider ID3523932

More details:






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

MFCD02667991
N-Benzyltetradecanamid [German] [ACD/IUPAC Name]
N-Benzyltetradecanamide [ACD/IUPAC Name]
N-Benzyltétradécanamide [French] [ACD/IUPAC Name]
Tetradecanamide, N-(phenylmethyl)- [ACD/Index Name]
TETRADECANOIC ACID BENZYLAMIDE
10.1016/j.bmc.2013.06.034
https://mcule.com/MCULE-5381979011
N-BENZYLTETRADECANAMIDE|N-BENZYLTETRADECANAMIDE

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

Density: 0.9±0.1 g/cm3
Boiling Point: 477.9±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 295.8±7.8 °C
Index of Refraction: 1.493
Molar Refractivity: 99.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.12
ACD/LogD (pH 5.5): 7.76
ACD/BCF (pH 5.5): 465839.94
ACD/KOC (pH 5.5): 397096.03
ACD/LogD (pH 7.4): 7.76
ACD/BCF (pH 7.4): 465840.47
ACD/KOC (pH 7.4): 397096.47
Polar Surface Area: 29 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 342.8±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) =  6.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.88E-009  (Modified Grain method)
    Subcooled liquid VP: 3.33E-007 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):  0.01229
       log Kow used: 6.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013252 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.94E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.679E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.90  (KowWin est)
  Log Kaw used:  -5.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0431
   Biowin2 (Non-Linear Model)     :   0.9921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7636  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8690  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4729
   Biowin6 (MITI Non-Linear Model):   0.4737
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0835
 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):  4.44E-005 Pa (3.33E-007 mm Hg)
  Log Koa (Koawin est  ): 12.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0676 
       Octanol/air (Koa) model:  0.804 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.709 
       Mackay model           :  0.844 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.5500 E-12 cm3/molecule-sec
      Half-Life =     0.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.826 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.777 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.129E+005
      Log Koc:  5.710 

 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 = 3.117 (BCF = 1308)
       log Kow used: 6.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.94E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.757E+004  hours   (731.9 days)
    Half-Life from Model Lake : 1.918E+005  hours   (7990 days)

 Removal In Wastewater Treatment:
    Total removal:              93.80  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.02  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       0.194           7.65         1000       
   Water     4.09            360          1000       
   Soil      33              720          1000       
   Sediment  62.7            3.24e+003    0          
     Persistence Time: 1.28e+003 hr




                    

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