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Search term: MF = 'C_{4}H_{7}NS_{2}'
ChemSpider 2D Image | [(Isothiocyanatomethyl)sulfanyl]ethane | C4H7NS2

[(Isothiocyanatomethyl)sulfanyl]ethane

  • Molecular FormulaC4H7NS2
  • Average mass133.235 Da
  • Monoisotopic mass133.001984 Da
  • ChemSpider ID9703132

More details:

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

[(Isothiocyanatomethyl)sulfanyl]ethan [German] [ACD/IUPAC Name]
[(Isothiocyanatomethyl)sulfanyl]ethane [ACD/IUPAC Name]
[(Isothiocyanatométhyl)sulfanyl]éthane [French] [ACD/IUPAC Name]
Ethane, [(isothiocyanatomethyl)thio]- [ACD/Index Name]
887479-82-5 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 197.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.6±3.0 kJ/mol
Flash Point: 73.2±22.6 °C
Index of Refraction: 1.544
Molar Refractivity: 39.0±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.49
ACD/KOC (pH 5.5): 465.83
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.49
ACD/KOC (pH 7.4): 465.83
Polar Surface Area: 70 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 34.5±7.0 dyne/cm
Molar Volume: 123.5±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.389  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2224
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1777.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.066E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -0.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6841
   Biowin2 (Non-Linear Model)     :   0.7534
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9048  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6555  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4150
   Biowin6 (MITI Non-Linear Model):   0.3913
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8085
 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):  47.3 Pa (0.355 mm Hg)
  Log Koa (Koawin est  ): 1.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.34E-008 
       Octanol/air (Koa) model:  2.21E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.29E-006 
       Mackay model           :  5.07E-006 
       Octanol/air (Koa) model:  1.77E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4377 E-12 cm3/molecule-sec
      Half-Life =     0.651 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.808 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.68E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.81
      Log Koc:  1.339 

 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 = 0.746 (BCF = 5.569)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  0.0206 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.211  hours
    Half-Life from Model Lake :        110  hours   (4.583 days)

 Removal In Wastewater Treatment:
    Total removal:              88.94  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.61  percent
    Total to Air:               88.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       18.3            15.6         1000       
   Water     75.7            360          1000       
   Soil      5.79            720          1000       
   Sediment  0.237           3.24e+003    0          
     Persistence Time: 81.9 hr

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