ChemSpider 2D Image | 4-Methylpentyl isothiocyanate | C7H13NS

4-Methylpentyl isothiocyanate

  • Molecular FormulaC7H13NS
  • Average mass143.250 Da
  • Monoisotopic mass143.076874 Da
  • ChemSpider ID453098

More details:

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

17608-07-0 [RN]
1-Isothiocyanato-4-methylpentan [German] [ACD/IUPAC Name]
1-Isothiocyanato-4-methylpentane [ACD/IUPAC Name]
1-Isothiocyanato-4-méthylpentane [French] [ACD/IUPAC Name]
4-Methylpentyl isothiocyanate
Pentane, 1-isothiocyanato-4-methyl- [ACD/Index Name]
(phenylmethylene)-Propanedinitrile
2,2-Dicyano-1-phenylethylene
2-Benzylidenemalononitrile
2-Phenyl-1,1-dicyanoethylene
More...

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

  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1130 (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: 17608070; 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
      1136 (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: 17608070; 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
      1148 (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: 17608070; 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
      1487 (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: 17608070; 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
      1490 (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: 17608070; 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
      1500 (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: 17608070; 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
      1529 (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: 17608070; 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
      1533 (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: 17608070; 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):

      1166 (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: 17608070; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 205.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.4±3.0 kJ/mol
Flash Point: 74.0±26.5 °C
Index of Refraction: 1.484
Molar Refractivity: 44.8±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 236.30
ACD/KOC (pH 5.5): 1739.95
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 236.30
ACD/KOC (pH 7.4): 1739.95
Polar Surface Area: 44 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 27.3±7.0 dyne/cm
Molar Volume: 156.6±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  189.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.621  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  58.2
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.596 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]:  2.011E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -0.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6793
   Biowin2 (Non-Linear Model)     :   0.7260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8826  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6411  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3844
   Biowin6 (MITI Non-Linear Model):   0.4056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5891
 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):  75.3 Pa (0.565 mm Hg)
  Log Koa (Koawin est  ): 3.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98E-008 
       Octanol/air (Koa) model:  2.24E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.44E-006 
       Mackay model           :  3.19E-006 
       Octanol/air (Koa) model:  1.8E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6957 E-12 cm3/molecule-sec
      Half-Life =     1.597 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.169 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.31E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.2
      Log Koc:  1.794 

 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 = 2.135 (BCF = 136.5)
       log Kow used: 3.68 (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:              84.80  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:    11.17  percent
    Total to Air:               73.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.39            38.3         1000       
   Water     24.7            360          1000       
   Soil      64.3            720          1000       
   Sediment  1.59            3.24e+003    0          
     Persistence Time: 251 hr

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