ChemSpider 2D Image | Nonyl isothiocyanate | C10H19NS

Nonyl isothiocyanate

  • Molecular FormulaC10H19NS
  • Average mass185.330 Da
  • Monoisotopic mass185.123825 Da
  • ChemSpider ID109832

More details:

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

1-Isothiocyanatononan [German] [ACD/IUPAC Name]
1-Isothiocyanatononane [ACD/IUPAC Name]
1-Isothiocyanatononane [French] [ACD/IUPAC Name]
4430-43-7 [RN]
Nonane, 1-isothiocyanato- [ACD/Index Name]
Nonyl isothiocyanate
[4430-43-7] [RN]
Isothiocyanic acid, nonyl ester
MFCD00041141 [MDL number]
n-Nonyl isothiocyanate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/21/22-34 Alfa Aesar L10066
      26-36/37/39-45 Alfa Aesar L10066
      8 Alfa Aesar L10066
      Danger Alfa Aesar L10066
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar L10066
      H314-H302-H312-H332 Alfa Aesar L10066
      HARMFUL / IRRITANT Alfa Aesar L10066
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar L10066
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1458 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 220 C; Start time: 1 min; CAS no: 4430437; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rohloff, J.; Bones, A.M., Volatile profiling of Arabidopsis thaliana - Putative olfactory compounds in plant communication, Phytochemistry, 66, 2005, 1941-1955.) NIST Spectra nist ri
      1862 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 220 C; Start time: 1 min; CAS no: 4430437; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rohloff, J.; Bones, A.M., Volatile profiling of Arabidopsis thaliana - Putative olfactory compounds in plant communication, Phytochemistry, 66, 2005, 1941-1955.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 260.8±3.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 112.4±24.9 °C
Index of Refraction: 1.483
Molar Refractivity: 58.8±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 5.92
ACD/BCF (pH 5.5): 18700.82
ACD/KOC (pH 5.5): 39754.32
ACD/LogD (pH 7.4): 5.92
ACD/BCF (pH 7.4): 18700.82
ACD/KOC (pH 7.4): 39754.32
Polar Surface Area: 44 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 29.8±7.0 dyne/cm
Molar Volume: 206.0±7.0 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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0169  (Modified Grain method)
    Subcooled liquid VP: 0.0189 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):  1.776
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8639 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.320E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  0.089  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7677
   Biowin2 (Non-Linear Model)     :   0.9021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0880  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8494  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5565
   Biowin6 (MITI Non-Linear Model):   0.6527
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6467
 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):  2.52 Pa (0.0189 mm Hg)
  Log Koa (Koawin est  ): 5.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E-006 
       Octanol/air (Koa) model:  3.4E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.3E-005 
       Mackay model           :  9.52E-005 
       Octanol/air (Koa) model:  2.72E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9432 E-12 cm3/molecule-sec
      Half-Life =     0.977 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.729 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.91E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  465.6
      Log Koc:  2.668 

 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 = 2.326 (BCF = 211.9)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  0.03 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.416  hours
    Half-Life from Model Lake :      129.6  hours   (5.4 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.42  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    60.86  percent
    Total to Air:               34.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.45            23.5         1000       
   Water     11.8            360          1000       
   Soil      63.8            720          1000       
   Sediment  21.9            3.24e+003    0          
     Persistence Time: 505 hr

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