ChemSpider 2D Image | JR2600000 | C12H23N

JR2600000

  • Molecular FormulaC12H23N
  • Average mass181.318 Da
  • Monoisotopic mass181.183044 Da
  • ChemSpider ID16177

More details:






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

1-Cyanoundecane
219-440-1 [EINECS]
2437-25-4 [RN]
4-02-00-01104 [Beilstein]
decylacetonitrile
Dodecane nitrile
Dodecanenitrile [ACD/Index Name]
dodecanoic acid, nitrile
Dodecanonitrile
JR2600000
More...

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

AI3-00311 [DBID]
BRN 0970348 [DBID]
NSC 1804 [DBID]
NSC1804 [DBID]
TL45I6761P [DBID]
U1605_ALDRICH [DBID]
UNII:TL45I6761P [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1459 (estimated with error: 83) NIST Spectra mainlib_232039, replib_157185
    • Retention Index (Lee):

      254.48 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 2437254; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
    • Retention Index (Linear):

      1490 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 2437254; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 276.4±3.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 108.3±4.8 °C
Index of Refraction: 1.436
Molar Refractivity: 57.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 5.12
ACD/BCF (pH 5.5): 4577.26
ACD/KOC (pH 5.5): 14516.24
ACD/LogD (pH 7.4): 5.12
ACD/BCF (pH 7.4): 4577.26
ACD/KOC (pH 7.4): 14516.24
Polar Surface Area: 24 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 220.0±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00628  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  4 deg C
    BP  (exp database):  277 deg C
    VP  (exp database):  2.36E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.51
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1933 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.19E-004  atm-m3/mole
   Group Method:   8.48E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.969E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -1.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0767
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0144  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7900  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7389
   Biowin6 (MITI Non-Linear Model):   0.8629
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6987
 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):  0.315 Pa (0.00236 mm Hg)
  Log Koa (Koawin est  ): 6.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E-006 
       Octanol/air (Koa) model:  6.81E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000344 
       Mackay model           :  0.000762 
       Octanol/air (Koa) model:  5.45E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.5636 E-12 cm3/molecule-sec
      Half-Life =     0.925 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.100 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000553 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2050
      Log Koc:  3.312 

 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 = 1.969 (BCF = 93.2)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  0.000848 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.304  hours
    Half-Life from Model Lake :        138  hours   (5.752 days)

 Removal In Wastewater Treatment:
    Total removal:              73.38  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    64.71  percent
    Total to Air:                8.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.38            22.2         1000       
   Water     14.4            360          1000       
   Soil      73.3            720          1000       
   Sediment  9.97            3.24e+003    0          
     Persistence Time: 470 hr




                    

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