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Search term: ZAGXORSINWAUSP (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Thiiranepropanenitrile | C5H7NS

Thiiranepropanenitrile

  • Molecular FormulaC5H7NS
  • Average mass113.181 Da
  • Monoisotopic mass113.029922 Da
  • ChemSpider ID90879

More details:

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

2-Thiiranepropanenitrile [ACD/Index Name]
3-(2-Thiiranyl)propanenitrile [ACD/IUPAC Name]
3-(2-Thiiranyl)propanenitrile [French] [ACD/IUPAC Name]
3-(2-Thiiranyl)propannitril [German] [ACD/IUPAC Name]
54096-45-6 [RN]
Thiiranepropanenitrile
(±)-ThIIranepropanenitrile
1-Cyano-3,4-epithiobutane
2,9-DIBENZYL-5-METHYL-1,2,3,8,9,10-HEXAHYDROBENZO[1,2-E:6,5-E']BIS[1,3]OXAZINE
3-(thiiran-2-yl)propanenitrile
More...

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

BRN 1362236 [DBID]
NSC 322064 [DBID]
NSC322064 [DBID]
  • Gas Chromatography

    • Retention Index (Linear):

      1124 (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: 54096456; 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: 1.1±0.1 g/cm3
Boiling Point: 249.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 104.4±19.8 °C
Index of Refraction: 1.536
Molar Refractivity: 31.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.10
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.59
ACD/KOC (pH 5.5): 48.54
ACD/LogD (pH 7.4): 0.57
ACD/BCF (pH 7.4): 1.59
ACD/KOC (pH 7.4): 48.54
Polar Surface Area: 49 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 100.2±3.0 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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.288  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.352e+004
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11931 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.172E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -4.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0007
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8667  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6192  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5781
   Biowin6 (MITI Non-Linear Model):   0.6126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8075
 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):  35.2 Pa (0.264 mm Hg)
  Log Koa (Koawin est  ): 5.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52E-008 
       Octanol/air (Koa) model:  1.3E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.08E-006 
       Mackay model           :  6.82E-006 
       Octanol/air (Koa) model:  1.04E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6932 E-12 cm3/molecule-sec
      Half-Life =     3.971 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    47.657 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.95E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.21
      Log Koc:  1.726 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2463  hours   (102.6 days)
    Half-Life from Model Lake : 2.696E+004  hours   (1123 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.88            95.3         1000       
   Water     40.4            360          1000       
   Soil      56.6            720          1000       
   Sediment  0.0778          3.24e+003    0          
     Persistence Time: 450 hr

Click to predict properties on the Chemicalize site


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