ChemSpider 2D Image | 4-isothiocyanato-3,5-dimethylisoxazole | C6H6N2OS

4-isothiocyanato-3,5-dimethylisoxazole

  • Molecular FormulaC6H6N2OS
  • Average mass154.190 Da
  • Monoisotopic mass154.020081 Da
  • ChemSpider ID2056474

More details:

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

3,5-DIMETHYL-4-ISOXAZOLYL ISOTHIOCYANATE
321309-27-7 [RN]
4-Isothiocyanato-3,5-dimethyl-1,2-oxazol [German] [ACD/IUPAC Name]
4-Isothiocyanato-3,5-dimethyl-1,2-oxazole [ACD/IUPAC Name]
4-Isothiocyanato-3,5-diméthyl-1,2-oxazole [French] [ACD/IUPAC Name]
4-isothiocyanato-3,5-dimethylisoxazole
Isoxazole, 4-isothiocyanato-3,5-dimethyl- [ACD/Index Name]
[321309-27-7] [RN]
3,5-Dimethyl-4-isocyanato-1,2-oxazole
3,5-Dimethyl-4-isothiocyanatoisoxazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00158504 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 285.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 126.6±27.3 °C
Index of Refraction: 1.598
Molar Refractivity: 42.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 62.09
ACD/KOC (pH 5.5): 668.44
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 62.09
ACD/KOC (pH 7.4): 668.44
Polar Surface Area: 70 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 36.8±7.0 dyne/cm
Molar Volume: 123.3±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0265  (Modified Grain method)
    Subcooled liquid VP: 0.0472 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):  399.8
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1057.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.345E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -3.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7835
   Biowin2 (Non-Linear Model)     :   0.8780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7087  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4882  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3364
   Biowin6 (MITI Non-Linear Model):   0.2123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0925
 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):  6.29 Pa (0.0472 mm Hg)
  Log Koa (Koawin est  ): 6.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.77E-007 
       Octanol/air (Koa) model:  2.68E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.72E-005 
       Mackay model           :  3.81E-005 
       Octanol/air (Koa) model:  2.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3720 E-12 cm3/molecule-sec
      Half-Life =     1.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.77E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  112.4
      Log Koc:  2.051 

 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 = 1.337 (BCF = 21.75)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  1E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      73.97  hours   (3.082 days)
    Half-Life from Model Lake :        911  hours   (37.96 days)

 Removal In Wastewater Treatment:
    Total removal:               4.14  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.48  percent
    Total to Air:                0.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.07            27.4         1000       
   Water     21.3            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.232           8.1e+003     0          
     Persistence Time: 949 hr

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