ChemSpider 2D Image | Isobutyl Isothiocyanate | C5H9NS

Isobutyl Isothiocyanate

  • Molecular FormulaC5H9NS
  • Average mass115.197 Da
  • Monoisotopic mass115.045570 Da
  • ChemSpider ID62183

More details:






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

Isothiocyanic acid, isobutyl ester
1-Isothiocyanato-2-methylpropan [German] [ACD/IUPAC Name]
1-Isothiocyanato-2-methylpropane [ACD/IUPAC Name]
1-Isothiocyanato-2-méthylpropane [French] [ACD/IUPAC Name]
209-733-2 [EINECS]
591-82-2 [RN]
Isobutyl Isothiocyanate
MFCD00022062 [MDL number]
Propane, 1-isothiocyanato-2-methyl- [ACD/Index Name]
[591-82-2]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A498ZC6Z4F [DBID]
BRN 1740371 [DBID]
e2 [DBID]
UNII:A498ZC6Z4F [DBID]
UNII-A498ZC6Z4F [DBID]
ZINC01846032 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10-20/21/22-34 Alfa Aesar A18932
      3 Alfa Aesar A18932
      9-20-23-26-36/37/39-45-60 Alfa Aesar A18932
      Danger Alfa Aesar A18932
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar A18932
      Danger: Flammable, Poison, irritates skin and eyes. Alfa Aesar A18932
      Flammable/Corrosive/Toxic/Lachrymator/Moisture Sensitive/Store under Argon SynQuest 60081, 7168-1-X1
      H314-H226-H302-H312-H332 Alfa Aesar A18932
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A18932
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      921 (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: 591822; 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
      926 (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: 591822; 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
      931 (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: 591822; 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
      919 (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: 220 C; End time: 40 min; CAS no: 591822; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Valette, L.; Fernandez, X.; Poulain, S.; Loiseau, A.-M.; Lizzani-Cuvelier, L.; Levieil, R.; Restier, L., Volatile constituents from Romanesco cauliflower, Food Chem., 80, 2003, 353-358.) 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±9.0 °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±26.5 °C
Index of Refraction: 1.485
Molar Refractivity: 35.6±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.86
ACD/KOC (pH 5.5): 651.18
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 59.86
ACD/KOC (pH 7.4): 651.18
Polar Surface Area: 44 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 26.2±7.0 dyne/cm
Molar Volume: 124.2±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) =  2.70
    Log Kow (Exper. database match) =  2.82
       Exper. Ref:  Augustin,J et al. (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  146.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -37.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  160 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  407.9
       log Kow used: 2.82 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  940.24 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]:  9.327E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (exp database)
  Log Kaw used:  -0.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6927
   Biowin2 (Non-Linear Model)     :   0.7979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9446  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6815  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3690
   Biowin6 (MITI Non-Linear Model):   0.3938
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5371
 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):  305 Pa (2.29 mm Hg)
  Log Koa (Koawin est  ): 3.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E-009 
       Octanol/air (Koa) model:  5.46E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.55E-007 
       Mackay model           :  7.86E-007 
       Octanol/air (Koa) model:  4.37E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8696 E-12 cm3/molecule-sec
      Half-Life =     2.764 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.169 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.7E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.28
      Log Koc:  1.262 

 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 = 1.471 (BCF = 29.61)
       log Kow used: 2.82 (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:              74.54  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     2.44  percent
    Total to Air:               72.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       22.6            66.3         1000       
   Water     38.5            360          1000       
   Soil      38.4            720          1000       
   Sediment  0.463           3.24e+003    0          
     Persistence Time: 163 hr




                    

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