ChemSpider 2D Image | 806900 | C6H7F3N4OS

806900

  • Molecular FormulaC6H7F3N4OS
  • Average mass240.206 Da
  • Monoisotopic mass240.029266 Da
  • ChemSpider ID30487

More details:






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

1,3-Dimethyl-1-[5-(trifluormethyl)-1,3,4-thiadiazol-2-yl]harnstoff [German] [ACD/IUPAC Name]
1,3-dimethyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea [ACD/IUPAC Name]
1,3-Diméthyl-1-[5-(trifluorométhyl)-1,3,4-thiadiazol-2-yl]urée [French] [ACD/IUPAC Name]
246-901-4 [EINECS]
25366-23-8 [RN]
806900
MFCD00078722
Thiazafluoron
THIAZAFLURON
Urea, N,N'-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
More...

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

WX8ID0K28Q [DBID]
45685_RIEDEL [DBID]
BRN 0806900 [DBID]
GS 29296 [DBID]
UNII:WX8ID0K28Q [DBID]
UNII-WX8ID0K28Q [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.519
Molar Refractivity: 48.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.14
ACD/KOC (pH 5.5): 182.68
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.14
ACD/KOC (pH 7.4): 182.68
Polar Surface Area: 86 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 159.3±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) =  0.83
    Log Kow (Exper. database match) =  1.85
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-006  (Modified Grain method)
    MP  (exp database):  136-137 deg C
    Subcooled liquid VP: 6.54E-005 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):  704.7
       log Kow used: 1.85 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2100 mg/L (20 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9309.7 mg/L
    Wat Sol (Exper. database match) =  2100.00
       Exper. Ref:  SHIU,WY ET AL. (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.242E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (exp database)
  Log Kaw used:  -9.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1128
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1554  (months      )
   Biowin4 (Primary Survey Model) :   3.2268  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0505
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  0.00872 Pa (6.54E-005 mm Hg)
  Log Koa (Koawin est  ): 10.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000344 
       Octanol/air (Koa) model:  0.0187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0123 
       Mackay model           :  0.0268 
       Octanol/air (Koa) model:  0.599 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8152 E-12 cm3/molecule-sec
      Half-Life =     5.892 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    70.709 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.78
      Log Koc:  1.358 

 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 = 0.725 (BCF = 5.303)
       log Kow used: 1.85 (expkow database)

 Volatilization from Water:
    Henry LC:  2.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.98E+007  hours   (1.658E+006 days)
    Half-Life from Model Lake : 4.342E+008  hours   (1.809E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000179        141          1000       
   Water     26.5            1.44e+003    1000       
   Soil      73.4            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.76e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement