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Search term: MF = 'C_{21}H_{41}NO_{3}'
ChemSpider 2D Image | N-STEAROYL-β-ALANINE | C21H41NO3

N-STEAROYL-β-ALANINE

  • Molecular FormulaC21H41NO3
  • Average mass355.555 Da
  • Monoisotopic mass355.308655 Da
  • ChemSpider ID14340744

More details:

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

51287-21-9 [RN]
N-Stearoyl-β-alanin [German] [ACD/IUPAC Name]
N-Stearoyl-β-alanine [ACD/IUPAC Name]
N-Stearoyl-β-alanine [French] [ACD/IUPAC Name]
N-STEAROYL-β-ALANINE
β-Alanine, N-(1-oxooctadecyl)- [ACD/Index Name]
3-OCTADECANAMIDOPROPANOIC ACID
MFCD07783829 [MDL number]
N-Octadecanoyl-β-alanine
N-STEAROYL-??-ALANINE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 528.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 87.9±6.0 kJ/mol
Flash Point: 273.7±25.4 °C
Index of Refraction: 1.468
Molar Refractivity: 104.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 7.26
ACD/LogD (pH 5.5): 5.91
ACD/BCF (pH 5.5): 8812.94
ACD/KOC (pH 5.5): 9769.21
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 148.85
ACD/KOC (pH 7.4): 165.00
Polar Surface Area: 66 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 375.7±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) =  6.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-010  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  0.007244
       log Kow used: 6.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.076981 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.040E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.91  (KowWin est)
  Log Kaw used:  -9.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9695
   Biowin2 (Non-Linear Model)     :   0.9584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0222  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1948  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8520
   Biowin6 (MITI Non-Linear Model):   0.8841
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5255
 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):  1.71E-006 Pa (1.28E-008 mm Hg)
  Log Koa (Koawin est  ): 15.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76 
       Octanol/air (Koa) model:  2.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6195 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.505 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.538E+004
      Log Koc:  4.405 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.885E+007  hours   (2.035E+006 days)
    Half-Life from Model Lake : 5.329E+008  hours   (2.22E+007 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       0.0179          7.01         1000       
   Water     3.61            360          1000       
   Soil      40.8            720          1000       
   Sediment  55.6            3.24e+003    0          
     Persistence Time: 1.54e+003 hr

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