ChemSpider 2D Image | Propyl Isothiocyanate | C4H7NS

Propyl Isothiocyanate

  • Molecular FormulaC4H7NS
  • Average mass101.170 Da
  • Monoisotopic mass101.029922 Da
  • ChemSpider ID62611

More details:






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

1-Isothiocyanatopropan [German] [ACD/IUPAC Name]
1-Isothiocyanatopropane [ACD/IUPAC Name]
1-Isothiocyanatopropane [French] [ACD/IUPAC Name]
1-Propyl isothiocyanate
211-035-8 [EINECS]
628-30-8 [RN]
Isothiocyanic Acid n-Propyl Ester
isothiocyanic acid propyl ester
Isothiocyanic acid, propyl ester
n-Propyl isothiocyanate
More...

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

MFCD00004823 [DBID]
253944_ALDRICH [DBID]
AI3-37783 [DBID]
e2 [DBID]
ZINC01845905 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10-20/21/22-34 Alfa Aesar A14499
      26-36/37/39-45 Alfa Aesar A14499
      3 Alfa Aesar A14499
      Danger Alfa Aesar A14499
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar A14499
      H314-H226-H302-H312-H332 Alfa Aesar A14499
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A14499
  • Gas Chromatography
    • Retention Index (Kovats):

      880.9 (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: 628308; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 153.3±3.0 °C at 760 mmHg
Vapour Pressure: 4.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.4±3.0 kJ/mol
Flash Point: -15.0±0.0 °C
Index of Refraction: 1.485
Molar Refractivity: 31.2±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.58
ACD/KOC (pH 5.5): 354.33
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.58
ACD/KOC (pH 7.4): 354.33
Polar Surface Area: 44 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 27.8±7.0 dyne/cm
Molar Volume: 108.8±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  137.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -38.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  153 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1305
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1696.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.560E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -0.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6994
   Biowin2 (Non-Linear Model)     :   0.8281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9756  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7018  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5104
   Biowin6 (MITI Non-Linear Model):   0.6186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8085
 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):  424 Pa (3.18 mm Hg)
  Log Koa (Koawin est  ): 2.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08E-009 
       Octanol/air (Koa) model:  2.09E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.56E-007 
       Mackay model           :  5.66E-007 
       Octanol/air (Koa) model:  1.67E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4649 E-12 cm3/molecule-sec
      Half-Life =     4.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    52.071 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.11E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.83
      Log Koc:  1.073 

 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 = 1.057 (BCF = 11.41)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  0.00548 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.134  hours
    Half-Life from Model Lake :      96.71  hours   (4.03 days)

 Removal In Wastewater Treatment:
    Total removal:              68.71  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.27  percent
    Total to Air:               67.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       33.5            104          1000       
   Water     45.1            360          1000       
   Soil      21.2            720          1000       
   Sediment  0.225           3.24e+003    0          
     Persistence Time: 141 hr




                    

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