ChemSpider 2D Image | Isoamyl isothiocyanate | C6H11NS

Isoamyl isothiocyanate

  • Molecular FormulaC6H11NS
  • Average mass129.223 Da
  • Monoisotopic mass129.061218 Da
  • ChemSpider ID71418

More details:






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

1-Isothiocyanato-3-methylbutan [German] [ACD/IUPAC Name]
1-Isothiocyanato-3-methylbutane [ACD/IUPAC Name]
1-Isothiocyanato-3-méthylbutane [French] [ACD/IUPAC Name]
628-03-5 [RN]
Butane, 1-isothiocyanato-3-methyl- [ACD/Index Name]
Isoamyl isothiocyanate
1-Isothiocyanato-3-methyl-Butane
1-isothiocyanato-3-methylbutane|butane, 1-isothiocyanato-3-methyl-
3-[4-(3-aminopropyl)-1-piperazinyl]-1-propanamine; hexanedioic acid
3-methyl butyl isothiocyanate
More...

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

HLP916O2C9 [DBID]
UNII:HLP916O2C9 [DBID]
UNII-HLP916O2C9 [DBID]
ZINC02528121 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1040.7 (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: 628035; 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):

      1025 (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: 628035; 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
      1036 (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: 628035; 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
      1418 (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: 628035; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 185.1±9.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.4±3.0 kJ/mol
Flash Point: 59.4±26.5 °C
Index of Refraction: 1.484
Molar Refractivity: 40.2±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 117.91
ACD/KOC (pH 5.5): 1057.87
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 117.91
ACD/KOC (pH 7.4): 1057.87
Polar Surface Area: 44 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 26.8±7.0 dyne/cm
Molar Volume: 140.4±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  168.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  174.4
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  306.28 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]:  1.657E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -0.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6860
   Biowin2 (Non-Linear Model)     :   0.7638
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9136  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6613  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3767
   Biowin6 (MITI Non-Linear Model):   0.3997
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5631
 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):  207 Pa (1.55 mm Hg)
  Log Koa (Koawin est  ): 3.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E-008 
       Octanol/air (Koa) model:  9.64E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.24E-007 
       Mackay model           :  1.16E-006 
       Octanol/air (Koa) model:  7.71E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2826 E-12 cm3/molecule-sec
      Half-Life =     2.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.297 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.43E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.72
      Log Koc:  1.528 

 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 = 1.757 (BCF = 57.14)
       log Kow used: 3.19 (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:              79.77  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     4.52  percent
    Total to Air:               75.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       15.8            48.6         1000       
   Water     33              360          1000       
   Soil      50.4            720          1000       
   Sediment  0.792           3.24e+003    0          
     Persistence Time: 189 hr




                    

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