ChemSpider 2D Image | 11-Aminoundecanoic acid | C11H23NO2

11-Aminoundecanoic acid

  • Molecular FormulaC11H23NO2
  • Average mass201.306 Da
  • Monoisotopic mass201.172882 Da
  • ChemSpider ID16168

More details:

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

11-amino-undecanoic acid
11-Aminoundecanoic acid [ACD/IUPAC Name] [Wiki]
11-Aminoundecansäure [German] [ACD/IUPAC Name]
11-aminoundecyclic acid
11-Aminoundecylic acid
219-417-6 [EINECS]
2432-99-7 [RN]
4-04-00-02823 [Beilstein]
4-04-00-02823 (Beilstein Handbook Reference) [Beilstein]
Acide 11-aminoundécanoïque [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1767291 [DBID]
MFCD00008150 [DBID]
181153_ALDRICH [DBID]
A82605_ALDRICH [DBID]
AIDS057869 [DBID]
AIDS-057869 [DBID]
BRN 1767291 [DBID]
CCRIS 39 [DBID]
HSDB 4349 [DBID]
LMFA01100004 [DBID]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 334.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 63.5±6.0 kJ/mol
Flash Point: 156.3±20.4 °C
Index of Refraction: 1.470
Molar Refractivity: 58.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.11
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.25
Polar Surface Area: 63 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 208.4±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) =  -0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-009  (Modified Grain method)
    MP  (exp database):  191 deg C
    Subcooled liquid VP: 8.71E-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):  506.6
       log Kow used: -0.16 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1000 mg/L (30 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2134.4 mg/L
    Wat Sol (Exper. database match) =  1000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.22E-010  atm-m3/mole
   Group Method:   1.34E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.261E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.16  (KowWin est)
  Log Kaw used:  -7.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8782
   Biowin2 (Non-Linear Model)     :   0.8702
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1433  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9861  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8218
   Biowin6 (MITI Non-Linear Model):   0.8652
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4600
 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):  1.16E-005 Pa (8.71E-008 mm Hg)
  Log Koa (Koawin est  ): 7.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.258 
       Octanol/air (Koa) model:  5.75E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.00046 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.3700 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.893 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  222.8
      Log Koc:  2.348 

 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: -0.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.199E+006  hours   (2.583E+005 days)
    Half-Life from Model Lake : 6.763E+007  hours   (2.818E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0062          5.79         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 578 hr

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