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Search term: HOULSWDLZNLUIV (Found by InChIKey (skeleton match))
ChemSpider 2D Image | MFCD00040453 | C6H9NS2

MFCD00040453

  • Molecular FormulaC6H9NS2
  • Average mass159.272 Da
  • Monoisotopic mass159.017639 Da
  • ChemSpider ID69557

More details:

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

2-(Allylsulfanyl)-4,5-dihydro-1,3-thiazol [German] [ACD/IUPAC Name]
2-(Allylsulfanyl)-4,5-dihydro-1,3-thiazole [ACD/IUPAC Name]
2-(Allylsulfanyl)-4,5-dihydro-1,3-thiazole [French] [ACD/IUPAC Name]
2-(Allylthio)-2-thiazoline
222-679-4 [EINECS]
2-Thiazoline, 2- (allylthio)-
3571-74-2 [RN]
4,5-Dihydro-2-(2-propen-1-ylthio)thiazole
MFCD00040453
Thiazole, 4,5-dihydro-2- (2-propenylthio)-
More...

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

3AU4RZ7RUT [DBID]
BRN 0507680 [DBID]
ENT 28,450 [DBID]
NSC 512606 [DBID]
NSC512606 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 235.0±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.3±3.0 kJ/mol
Flash Point: 95.9±21.5 °C
Index of Refraction: 1.609
Molar Refractivity: 46.1±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 22.97
ACD/KOC (pH 5.5): 326.84
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.25
ACD/KOC (pH 7.4): 330.94
Polar Surface Area: 63 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 43.7±7.0 dyne/cm
Molar Volume: 133.2±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0251  (Modified Grain method)
    Subcooled liquid VP: 0.0421 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):  90.35
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  250.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.822E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -4.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6717
   Biowin2 (Non-Linear Model)     :   0.6786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8472  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6180  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3458
   Biowin6 (MITI Non-Linear Model):   0.2527
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4015
 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):  5.61 Pa (0.0421 mm Hg)
  Log Koa (Koawin est  ): 8.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34E-007 
       Octanol/air (Koa) model:  4.5E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.93E-005 
       Mackay model           :  4.28E-005 
       Octanol/air (Koa) model:  0.00359 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.4554 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.954 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 3.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  955
      Log Koc:  2.980 

 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 = 1.899 (BCF = 79.29)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2310  hours   (96.26 days)
    Half-Life from Model Lake : 2.531E+004  hours   (1055 days)

 Removal In Wastewater Treatment:
    Total removal:              10.59  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.42            4.7          1000       
   Water     24.1            360          1000       
   Soil      74.6            720          1000       
   Sediment  0.841           3.24e+003    0          
     Persistence Time: 479 hr

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