ChemSpider 2D Image | 4422 | C7H13NS

4422

  • Molecular FormulaC7H13NS
  • Average mass143.250 Da
  • Monoisotopic mass143.076874 Da
  • ChemSpider ID70497

More details:






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

1-Hexyl isothiocyanate
1-Isothiocyanatohexan [German] [ACD/IUPAC Name]
1-Isothiocyanatohexane [ACD/IUPAC Name]
1-Isothiocyanatohexane [French] [ACD/IUPAC Name]
224-549-2 [EINECS]
4404-45-9 [RN]
4422
Hexane, 1-isothiocyanato- [ACD/Index Name]
Hexyl Isothiocyanate
isothiocyanic acid hexyl ester
More...

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

2S7C3GA0Z5 [DBID]
MFCD00014445 [DBID]
475912_ALDRICH [DBID]
CCRIS 7549 [DBID]
UNII:2S7C3GA0Z5 [DBID]
UNII-2S7C3GA0Z5 [DBID]
ZINC02146665 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      20/21/22-34 Alfa Aesar A12223
      26-36/37/39-45 Alfa Aesar A12223
      8 Alfa Aesar A12223
      Danger Alfa Aesar A12223
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar A12223
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A12223
      H314-H302-H312-H332 Alfa Aesar A12223
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A12223
  • Gas Chromatography
    • Retention Index (Kovats):

      1181.2 (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: 4404459; 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):

      1185 (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: 4404459; 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
      1581 (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: 4404459; 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
      1582 (Program type: Ramp; Column cl... (show more) ass: Standard 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: 4404459; Active phase: TC-WAX FFS; Carrier gas: He; Data type: Normal alkane RI; Authors: Miyazawa, M.; Maehara, T.; Kurose, K., Composition of the essential oil from the leaves of Eruca sativa, Flavour Fragr. J., 17, 2002, 187-190.) NIST Spectra nist ri
    • Retention Index (Linear):

      1241 (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: 4404459; 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
      1199 (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: 4404459; 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
      1588 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 5 min; CAS no: 4404459; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cha, Y.J.; Kim, H.; Cadwallader, K.R., Aroma-active compounds in Kimchi during fermentation, J. Agric. Food Chem., 46(5), 1998, 1944-1953.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 211.7±3.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.0±3.0 kJ/mol
Flash Point: 78.0±24.9 °C
Index of Refraction: 1.483
Molar Refractivity: 45.0±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 745.72
ACD/KOC (pH 5.5): 3960.88
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 745.72
ACD/KOC (pH 7.4): 3960.88
Polar Surface Area: 44 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 29.1±7.0 dyne/cm
Molar Volume: 157.5±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.34  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  50.37
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.832 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.272E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -0.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7878
   Biowin2 (Non-Linear Model)     :   0.9437
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1810  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9101  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5335
   Biowin6 (MITI Non-Linear Model):   0.6358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5687
 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):  41.6 Pa (0.312 mm Hg)
  Log Koa (Koawin est  ): 4.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.21E-008 
       Octanol/air (Koa) model:  2.7E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.6E-006 
       Mackay model           :  5.77E-006 
       Octanol/air (Koa) model:  2.16E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7041 E-12 cm3/molecule-sec
      Half-Life =     1.595 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.145 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.19E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.21
      Log Koc:  1.870 

 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 = 2.192 (BCF = 155.5)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  0.0128 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.276  hours
    Half-Life from Model Lake :      114.3  hours   (4.762 days)

 Removal In Wastewater Treatment:
    Total removal:              85.06  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:    12.95  percent
    Total to Air:               72.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.62            38.3         1000       
   Water     23.2            360          1000       
   Soil      66.4            720          1000       
   Sediment  1.77            3.24e+003    0          
     Persistence Time: 267 hr




                    

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