ChemSpider 2D Image | MFCD00191660 | C5H7NS

MFCD00191660

  • Molecular FormulaC5H7NS
  • Average mass113.181 Da
  • Monoisotopic mass113.029922 Da
  • ChemSpider ID69373

More details:






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

1-Butene, 4-isothiocyanato- [ACD/Index Name]
222-209-8 [EINECS]
3386-97-8 [RN]
3-BUTENYL ISOTHIOCYANATE
4-Isothiocyanato-1-buten [German] [ACD/IUPAC Name]
4-Isothiocyanato-1-butene [ACD/IUPAC Name]
4-Isothiocyanato-1-butène [French] [ACD/IUPAC Name]
4-Isothiocyanatobut-1-ene
MFCD00191660
[3386-97-8]
More...

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

13O98H1EW1 [DBID]
UNII:13O98H1EW1 [DBID]
UNII-13O98H1EW1 [DBID]
ZINC02556931 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      982 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 200 C; Start time: 2 min; CAS no: 3386978; Active phase: HP-101; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Blazevic, I.; Mastelic, J., Free and bounded volatiles of rocket (Eruca sativa Mill.), Fravour Fragr. J., 23, 2008, 278-285., 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: 3386978; 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
      964 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; CAS no: 3386978; Active phase: HP-1; Carrier gas: Helium; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Breme, K.; Langle, S.; Fernandez, X.; Meierhenrich, U.J.; Brevard, H.; Joulain, D., Character impact odorants from Brassicaceae by aroma extracts dilution analysis (AEDA): Brassica cretica and Brassica insularis, Flavour Fragr. J., 24, 2008, 88-93.) NIST Spectra nist ri
      951 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 40 min; CAS no: 3386978; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Valette, L.; Fernandez, X.; Poulain, S.; Lizzani-Cuvelier, L.; Loiseau, A.-M., Chemical composition of the volatile extracts from Brassica oleracea L. var. botrytis 'Romanesco' cauliflower seeds, Flavour Fragr. J., 21, 2006, 107-110.) NIST Spectra nist ri
      959 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 60 min; CAS no: 3386978; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Bendimerad, N.; Bendiab, S.A.T., Composition and antibacterial activity of Pseudocytisus integrifolius (Salisb.) essential oil from Algeria, J. Agric. Food Chem., 53, 2005, 2947-2952.) NIST Spectra nist ri
      973 (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: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 3386978; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Miyazawa, M.; Nishiguchi, T.; Yamafuji, C., Volatile components of the leaves of Brassica rapa L. var. perviridis Bailey, Flavour Fragr. J., 20, 2005, 158-160.) NIST Spectra nist ri
      984 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 3386978; Active phase: SPB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Begnaud, F.; Peres, C.; Berdague, J.-L., Characterization of volatile effluents of livestock buildings by solid-phase microextraction, Int. J. Environ. Anal. Chem., 83(10), 2003, 837-849.) NIST Spectra nist ri
      965 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.76 mm; Column length: 152 m; Column type: Capillary; Description: 25C(1min) =>5C/min => 50C (4min) => 1.25C/min => 180C; CAS no: 3386978; Active phase: SF96+Igepal; Data type: Normal alkane RI; Authors: Flath, R.A.; Altieri, M.A.; Mon, T.R., Volatile constituents of Amaranthus retroflexus L., J. Agric. Food Chem., 32, 1984, 92-94.) NIST Spectra nist ri
      1403 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 180 C; Start time: 4 min; CAS no: 3386978; Active phase: HP-20M; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Blazevic, I.; Mastelic, J., Free and bounded volatiles of rocket (Eruca sativa Mill.), Fravour Fragr. J., 23, 2008, 278-285.) NIST Spectra nist ri
      1416 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 3386978; Active phase: HP-20M; Carrier gas: Helium; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Breme, K.; Langle, S.; Fernandez, X.; Meierhenrich, U.J.; Brevard, H.; Joulain, D., Character impact odorants from Brassicaceae by aroma extracts dilution analysis (AEDA): Brassica cretica and Brassica insularis, Flavour Fragr. J., 24, 2008, 88-93.) NIST Spectra nist ri
      1463 (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: 3386978; 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):

      985 (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: 3386978; 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
      1006 (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: 3386978; 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
      978 (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: 3386978; 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
      1459 (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: 3386978; 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
      1453 (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: 3386978; 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: 163.3±19.0 °C at 760 mmHg
Vapour Pressure: 2.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.3±3.0 kJ/mol
Flash Point: 44.2±29.3 °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: 2.21
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.68
ACD/KOC (pH 5.5): 431.43
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.68
ACD/KOC (pH 7.4): 431.43
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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  158.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  594.3
       log Kow used: 2.64 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  460 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  570.34 mg/L
    Wat Sol (Exper. database match) =  460.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.916E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -0.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6937
   Biowin2 (Non-Linear Model)     :   0.8024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9491  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6844  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4928
   Biowin6 (MITI Non-Linear Model):   0.5505
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6675
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  335 Pa (2.51 mm Hg)
  Log Koa (Koawin est  ): 3.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E-009 
       Octanol/air (Koa) model:  4.83E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.24E-007 
       Mackay model           :  7.17E-007 
       Octanol/air (Koa) model:  3.86E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5976 E-12 cm3/molecule-sec
      Half-Life =     0.374 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.488 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 5.2E-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 = 1.330 (BCF = 21.4)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.00542 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.201  hours
    Half-Life from Model Lake :      102.3  hours   (4.263 days)

 Removal In Wastewater Treatment:
    Total removal:              68.65  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:               66.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.06            6.45         1000       
   Water     49.5            360          1000       
   Soil      45              720          1000       
   Sediment  0.434           3.24e+003    0          
     Persistence Time: 128 hr




                    

Click to predict properties on the Chemicalize site






Advertisement