ChemSpider 2D Image | Pentyl isothiocyanate | C6H11NS

Pentyl isothiocyanate

  • Molecular FormulaC6H11NS
  • Average mass129.223 Da
  • Monoisotopic mass129.061218 Da
  • ChemSpider ID62623

More details:

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

1-Isothiocyanatopentan [German] [ACD/IUPAC Name]
1-Isothiocyanatopentane [ACD/IUPAC Name]
1-Isothiocyanatopentane [French] [ACD/IUPAC Name]
211-075-6 [EINECS]
629-12-9 [RN]
Pentane, 1-isothiocyanato- [ACD/Index Name]
Pentyl isothiocyanate [ACD/IUPAC Name]
SCN5 [WLN]
1-Amyl isothiocyanate
1-Pentyl isothiocyanate
More...

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

1746691 [Beilstein] [DBID]
KL6U8NL15R [DBID]
UNII:KL6U8NL15R [DBID]
UNII-KL6U8NL15R [DBID]
ZINC01845901 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/21/22-34 Alfa Aesar A14972
      26-36/37/39-45 Alfa Aesar A14972
      8 Alfa Aesar A14972
      Danger Alfa Aesar A14972
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar A14972
      DANGER: CORROSIVE, POISON, irritates skin and eyes Alfa Aesar A14972
      H314-H302-H312-H332 Alfa Aesar A14972
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A14972
  • Gas Chromatography

    • Retention Index (Kovats):

      1079.4 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.8 m; Column type: Packed; Start T: 120 C; CAS no: 629129; Active phase: UCW-98; Carrier gas: N2; Substrate: Chromosorb WAW DNCS; Data type: Kovats RI; Authors: Rajniakova, O.; Floch, L., Study of the properties of ethyl isothiocyanatocarboxylates by means of gas chromatography and mass spectroscopy, Chem. Pap., 47(2), 1993, 106-108.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1077 (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: 629129; 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
      1473 (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: 629129; 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

    • Retention Index (Linear):

      1112 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 629129; Active phase: Mega 5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Condurso, C.; Verzera, A.; Romeo, V.; Ziino, M.; Trozzi, A.; Ragusa, S., The leaf volatile constituents of Isatis tinctoria by solid-phase microextraction and gas chromatography/mass spectrometry, Planta Medica, 72, 2006, 924-928.) NIST Spectra nist ri
      1062 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 275 C; CAS no: 629129; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Afsharypuor, S.; Suleimany, M., Volatile oil constituents of Brassica oleracea var. gongylodes seeds, J. Essent. Oil Res., 14(1), 2002, 18-19.) NIST Spectra nist ri
      1540 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 45C(5min) =>10C/min =>80C =>2C/min =>240C; CAS no: 629129; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Condurso, C.; Verzera, A.; Romeo, V.; Ziino, M.; Trozzi, A.; Ragusa, S., The leaf volatile constituents of Isatis tinctoria by solid-phase microextraction and gas chromatography/mass spectrometry, Planta Medica, 72, 2006, 924-928.) 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: 193.4±3.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.2±3.0 kJ/mol
Flash Point: 65.2±24.9 °C
Index of Refraction: 1.484
Molar Refractivity: 40.4±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 404.67
ACD/KOC (pH 5.5): 2557.21
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 404.67
ACD/KOC (pH 7.4): 2557.21
Polar Surface Area: 44 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 28.7±7.0 dyne/cm
Molar Volume: 141.3±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  180.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.926  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  151
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  182.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.65E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.043E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -0.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.664
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7945
   Biowin2 (Non-Linear Model)     :   0.9534
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2119  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9304  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5258
   Biowin6 (MITI Non-Linear Model):   0.6301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5427
 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):  112 Pa (0.841 mm Hg)
  Log Koa (Koawin est  ): 3.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E-008 
       Octanol/air (Koa) model:  1.13E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.66E-007 
       Mackay model           :  2.14E-006 
       Octanol/air (Koa) model:  9.06E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2910 E-12 cm3/molecule-sec
      Half-Life =     2.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.258 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.55E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.23
      Log Koc:  1.605 

 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 = 1.814 (BCF = 65.09)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  0.00965 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.229  hours
    Half-Life from Model Lake :      108.7  hours   (4.53 days)

 Removal In Wastewater Treatment:
    Total removal:              79.88  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     5.17  percent
    Total to Air:               74.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       14.7            48.5         1000       
   Water     31.2            360          1000       
   Soil      53.3            720          1000       
   Sediment  0.857           3.24e+003    0          
     Persistence Time: 200 hr

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