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ChemSpider 2D Image | N-Isopropylhexadecanamide | C19H39NO

N-Isopropylhexadecanamide

  • Molecular FormulaC19H39NO
  • Average mass297.519 Da
  • Monoisotopic mass297.303162 Da
  • ChemSpider ID4240943

More details:






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

Hexadecanamide, N-(1-methylethyl)- [ACD/Index Name]
N-(propan-2-yl)hexadecanamide
N-Isopropylhexadecanamid [German] [ACD/IUPAC Name]
N-Isopropylhexadecanamide [ACD/IUPAC Name]
N-Isopropylhexadécanamide [French] [ACD/IUPAC Name]
[189939-61-5]
189939-61-5 [RN]
CHEMBL32827
Hexadecanoic acid isopropylamide
MFCD04974481
More...

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

NCGC00025305-01 [DBID]
Tocris-1815 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1815
      Cannabinoid Receptors Tocris Bioscience 1815
      Inhibitor of FAAH Tocris Bioscience 1815
      Inhibitor of fatty acid amide hydrolase (FAAH); pIC50 = 4.89 for inhibition of [3H]-anandamide metabolism. Displays little binding to CB1 and CB2 receptors (IC50 > 100 ?M) and very weakly blocks anand amide uptake (IC50 ~ 100 ?M). Inhibits proliferation of C6 glioma cells. Tocris Bioscience 1815
      Inhibitor of fatty acid amide hydrolase (FAAH); pIC50 = 4.89 for inhibition of [3H]-anandamide metabolism. Displays little binding to CB1 and CB2 receptors (IC50 > 100 ?M) and very weakly blocks anandamide uptake (IC50 ~ 100 ?M). Inhibits proliferation of C6 glioma cells. Tocris Bioscience 1815
      Inhibitor of fatty acid amide hydrolase (FAAH); pIC50 = 4.89 for inhibition of [3H]-anandamide metabolism. Displays little binding to CB1 and CB2 receptors (IC50 > 100 muM) and very weakly blocks anandamide uptake (IC50 ~ 100 muM). Inhibits proliferation of C6 glioma cells. Tocris Bioscience 1815
      Other Cannabinoids Tocris Bioscience 1815

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

Density: 0.9±0.1 g/cm3
Boiling Point: 356.5±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 223.7±4.0 °C
Index of Refraction: 1.450
Molar Refractivity: 93.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.27
ACD/LogD (pH 5.5): 7.25
ACD/BCF (pH 5.5): 190539.27
ACD/KOC (pH 5.5): 209405.78
ACD/LogD (pH 7.4): 7.25
ACD/BCF (pH 7.4): 190539.47
ACD/KOC (pH 7.4): 209406.00
Polar Surface Area: 29 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 348.5±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) =  7.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-007  (Modified Grain method)
    Subcooled liquid VP: 4.23E-006 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):  0.01123
       log Kow used: 7.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040293 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.390E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.09  (KowWin est)
  Log Kaw used:  -4.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9245
   Biowin2 (Non-Linear Model)     :   0.9651
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7858  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8930  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5960
   Biowin6 (MITI Non-Linear Model):   0.6886
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0902
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000564 Pa (4.23E-006 mm Hg)
  Log Koa (Koawin est  ): 11.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00532 
       Octanol/air (Koa) model:  0.0323 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.161 
       Mackay model           :  0.299 
       Octanol/air (Koa) model:  0.721 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.9902 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.23 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.237E+005
      Log Koc:  5.092 

 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 = 3.190 (BCF = 1547)
       log Kow used: 7.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      442.8  hours   (18.45 days)
    Half-Life from Model Lake :       4975  hours   (207.3 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.238           7.13         1000       
   Water     4.07            360          1000       
   Soil      29.6            720          1000       
   Sediment  66.1            3.24e+003    0          
     Persistence Time: 1.23e+003 hr




                    

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