ChemSpider 2D Image | 4420 | C3H5NS

4420

  • Molecular FormulaC3H5NS
  • Average mass87.144 Da
  • Monoisotopic mass87.014267 Da
  • ChemSpider ID10501

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

208-831-2 [EINECS]
4420
542-85-8 [RN]
Ethane, isothiocyanato- [ACD/Index Name]
Ethyl isothiocyanate
ETHYL MUSTARD OIL
Isothiocyanatoethan [German] [ACD/IUPAC Name]
Isothiocyanatoethane [ACD/IUPAC Name]
Isothiocyanatoéthane [French] [ACD/IUPAC Name]
MFCD00004820 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3284MJ2T8P [DBID]
04240_FLUKA [DBID]
AI3-18428 [DBID]
BRN 1679223 [DBID]
CCRIS 7323 [DBID]
CCRIS 90 [DBID]
E33904_ALDRICH [DBID]
HSDB 501 [DBID]
NSC 84212 [DBID]
NSC84212 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10-23/24/25-34-42-50 Alfa Aesar A19492
      23-26-36/37/39-45-61 Alfa Aesar A19492
      6.1 Alfa Aesar A19492
      Danger Alfa Aesar A19492
      DANGER: POISON, FLAMMABLE, causes CNS injury Alfa Aesar A19492
      H301-H311-H330-H334-H314-H226-H400 Alfa Aesar A19492
      P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501a Alfa Aesar A19492
    • Chemical Class:

      An isothiocyanate having an ethyl group attached to the nitrogen. ChEBI CHEBI:85098
  • Gas Chromatography
    • Retention Index (Kovats):

      786.2 (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: 542858; 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):

      805.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 45 C; End T: 290 C; Start time: 1 min; CAS no: 542858; Active phase: DB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Haney, C.A.; Merkle, J.A.; Larick, D.K., Using GC/MS for the identification of volatile and semi-volatile components in food, MS Application note, 1993, 7.) 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: 131.3±3.0 °C at 760 mmHg
Vapour Pressure: 11.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.4±3.0 kJ/mol
Flash Point: 32.2±0.0 °C
Index of Refraction: 1.486
Molar Refractivity: 26.6±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.56
ACD/KOC (pH 5.5): 224.92
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.56
ACD/KOC (pH 7.4): 224.92
Polar Surface Area: 44 Å2
Polarizability: 10.5±0.5 10-24cm3
Surface Tension: 27.2±7.0 dyne/cm
Molar Volume: 92.5±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) =  1.79
    Log Kow (Exper. database match) =  1.47
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  114.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.35  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -5.9 deg C
    BP  (exp database):  131.5 deg C
    VP  (exp database):  1.14E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7022
       log Kow used: 1.47 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5032.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.527E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (exp database)
  Log Kaw used:  -0.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7061
   Biowin2 (Non-Linear Model)     :   0.8546
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0066  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7220  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5027
   Biowin6 (MITI Non-Linear Model):   0.6128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7825
 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):  1.52E+003 Pa (11.4 mm Hg)
  Log Koa (Koawin est  ): 2.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-009 
       Octanol/air (Koa) model:  4.3E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.13E-008 
       Mackay model           :  1.58E-007 
       Octanol/air (Koa) model:  3.44E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1013 E-12 cm3/molecule-sec
      Half-Life =     9.712 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   116.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.15E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.413
      Log Koc:  0.807 

 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 = 0.432 (BCF = 2.703)
       log Kow used: 1.47 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00413 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.085  hours
    Half-Life from Model Lake :      90.11  hours   (3.755 days)

 Removal In Wastewater Treatment:
    Total removal:              62.44  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     0.91  percent
    Total to Air:               61.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       44.7            233          1000       
   Water     46.6            360          1000       
   Soil      8.53            720          1000       
   Sediment  0.109           3.24e+003    0          
     Persistence Time: 138 hr




                    

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