ChemSpider 2D Image | Butyl isothiocyanate | C5H9NS

Butyl isothiocyanate

  • Molecular FormulaC5H9NS
  • Average mass115.197 Da
  • Monoisotopic mass115.045570 Da
  • ChemSpider ID11124

More details:






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

1-Isothiocyanatobutan [German] [ACD/IUPAC Name]
1-Isothiocyanatobutane [ACD/IUPAC Name]
1-Isothiocyanatobutane [French] [ACD/IUPAC Name]
209-770-4 [EINECS]
592-82-5 [RN]
Butane, 1-isothiocyanato- [ACD/Index Name]
Butyl isothiocyanate
[592-82-5]
1-Butyl isothiocyanate
1-butyl isothiocyanate, 98+%
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4Y31800S6C [DBID]
20140_FLUKA [DBID]
253790_ALDRICH [DBID]
AI3-18424 [DBID]
e2 [DBID]
NSC 194808 [DBID]
NSC194808 [DBID]
UNII:4Y31800S6C [DBID]
UNII-4Y31800S6C [DBID]
W408201_ALDRICH [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      979.3 (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: 592825; 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):

      975 (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: 592825; 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
      917 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column type: Capillary; Description: 50C =>3C/min =>200C(10min) =>10C/min => 290C(10min); CAS no: 592825; Active phase: HP-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Splivallo, R.; Bossi, S.; Maffei, M.; Bonfante, P., Discrimination of truffle fruiting body versus mycelial aromas by stir bar sorptive extraction, Phytochemistry, 68, 2007, 2584-2598.) NIST Spectra nist ri
      950.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 1.83 m; Column type: Packed; Heat rate: 10 K/min; Start T: 50 C; End T: 350 C; CAS no: 592825; Active phase: UCW-98; Carrier gas: N2; Substrate: Diatoport (80-100 mesh); Data type: Normal alkane RI; Authors: Komanova, E.; Knoppova, V.; Koman, V.; Malinova, A., The gas chromatography of isothiocyanates and 3-substituted rhodanines, J. Chromatogr., 62, 1971, 132-134.) NIST Spectra nist ri
      1308 (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: 592825; 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
      1283 (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: 592825; 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):

      959 (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: 592825; 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
      946 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 5C(5min) => 3C/min => 20C => 5C/min =>100C 15C/min => 150C (5min); CAS no: 592825; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Engel, E.; Baty, C.; le Corre, D.; Souchon, I.; Martin, N., Flavor-active compounds potentially implicated in cooked cauliflower acceptance, J. Agric. Food Chem., 50, 2002, 6459-6467.) NIST Spectra nist ri
      943 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 60C=>3C/min => 106C =>6C/min =>280C; CAS no: 592825; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Afsharypuor, S.; Jeiran, K.; Jazy, A.A., First investigation of the flavour profiles of the leaf, ripe fruit and root of Capparis spinosa var. mucronifolia from Iran, Pharm. Acta Helv., 72, 1998, 307-309.) 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: 168.0±0.0 °C at 760 mmHg
Vapour Pressure: 2.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.8±3.0 kJ/mol
Flash Point: 66.1±0.0 °C
Index of Refraction: 1.484
Molar Refractivity: 35.8±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 64.41
ACD/KOC (pH 5.5): 686.19
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 64.41
ACD/KOC (pH 7.4): 686.19
Polar Surface Area: 44 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 28.3±7.0 dyne/cm
Molar Volume: 125.1±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) =  2.77
    Log Kow (Exper. database match) =  2.92
       Exper. Ref:  Augustin,J et al. (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  159.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  168 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  335.1
       log Kow used: 2.92 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  561.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.27E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.780E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (exp database)
  Log Kaw used:  -0.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8011
   Biowin2 (Non-Linear Model)     :   0.9615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2429  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9506  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5181
   Biowin6 (MITI Non-Linear Model):   0.6244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5168
 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):  208 Pa (1.56 mm Hg)
  Log Koa (Koawin est  ): 3.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E-008 
       Octanol/air (Koa) model:  6.87E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.21E-007 
       Mackay model           :  1.15E-006 
       Octanol/air (Koa) model:  5.5E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8780 E-12 cm3/molecule-sec
      Half-Life =     2.758 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.098 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.37E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.81
      Log Koc:  1.339 

 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 = 1.548 (BCF = 35.35)
       log Kow used: 2.92 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00727 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.182  hours
    Half-Life from Model Lake :      102.9  hours   (4.287 days)

 Removal In Wastewater Treatment:
    Total removal:              74.63  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     2.89  percent
    Total to Air:               71.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       20.8            66.2         1000       
   Water     35.9            360          1000       
   Soil      42.8            720          1000       
   Sediment  0.518           3.24e+003    0          
     Persistence Time: 175 hr




                    

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