ChemSpider 2D Image | Ethyl 4-isothiocyanatobutanoate | C7H11NO2S

Ethyl 4-isothiocyanatobutanoate

  • Molecular FormulaC7H11NO2S
  • Average mass173.233 Da
  • Monoisotopic mass173.051056 Da
  • ChemSpider ID109972

More details:






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

17126-65-7 [RN]
4-Isothiocyanatobutanoate d'éthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-isothiocyanato-, ethyl ester [ACD/Index Name]
Ethyl 4-isothiocyanatobutanoate [ACD/IUPAC Name]
Ethyl-4-isothiocyanatobutanoat [German] [ACD/IUPAC Name]
[17126-65-7]
17455-23-1 [RN]
4-Isothiocyanatobutanoic acid ethyl ester
4-Isothiocyanato-butyric acid ethyl ester
4-isothiocyanatohexanoate
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1346.8 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.8 m; Column type: Packed; Start T: 160 C; CAS no: 17126657; 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: 1.1±0.1 g/cm3
Boiling Point: 261.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.9±3.0 kJ/mol
Flash Point: 112.0±22.6 °C
Index of Refraction: 1.497
Molar Refractivity: 47.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.29
ACD/KOC (pH 5.5): 380.80
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.29
ACD/KOC (pH 7.4): 380.80
Polar Surface Area: 71 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 34.2±7.0 dyne/cm
Molar Volume: 161.4±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0327  (Modified Grain method)
    Subcooled liquid VP: 0.0368 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  627.4
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  922.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.188E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -3.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8393
   Biowin2 (Non-Linear Model)     :   0.9903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9566  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8268  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7386
   Biowin6 (MITI Non-Linear Model):   0.8466
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0323
 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):  4.91 Pa (0.0368 mm Hg)
  Log Koa (Koawin est  ): 5.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11E-007 
       Octanol/air (Koa) model:  7.08E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.21E-005 
       Mackay model           :  4.89E-005 
       Octanol/air (Koa) model:  5.66E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5797 E-12 cm3/molecule-sec
      Half-Life =     2.336 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.026 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.55E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.88
      Log Koc:  1.037 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.082 (BCF = 12.07)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      45.89  hours   (1.912 days)
    Half-Life from Model Lake :      610.9  hours   (25.46 days)

 Removal In Wastewater Treatment:
    Total removal:               3.58  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  percent
    Total to Air:                0.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.67            56.1         1000       
   Water     27.7            360          1000       
   Soil      68.5            720          1000       
   Sediment  0.144           3.24e+003    0          
     Persistence Time: 437 hr




                    

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