ChemSpider 2D Image | 1-(1,1,1,3,3,3-Hexafluoro-2-propanyl)-3-(4-methyl-1,3-benzothiazol-2-yl)urea | C12H9F6N3OS

1-(1,1,1,3,3,3-Hexafluoro-2-propanyl)-3-(4-methyl-1,3-benzothiazol-2-yl)urea

  • Molecular FormulaC12H9F6N3OS
  • Average mass357.275 Da
  • Monoisotopic mass357.037048 Da
  • ChemSpider ID4286614

More details:






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

1-(1,1,1,3,3,3-Hexafluor-2-propanyl)-3-(4-methyl-1,3-benzothiazol-2-yl)harnstoff [German] [ACD/IUPAC Name]
1-(1,1,1,3,3,3-Hexafluoro-2-propanyl)-3-(4-methyl-1,3-benzothiazol-2-yl)urea [ACD/IUPAC Name]
1-(1,1,1,3,3,3-Hexafluoro-2-propanyl)-3-(4-méthyl-1,3-benzothiazol-2-yl)urée [French] [ACD/IUPAC Name]
Urea, N-(4-methyl-2-benzothiazolyl)-N'-[2,2,2-trifluoro-1-(trifluoromethyl)ethyl]- [ACD/Index Name]

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: 1.549
Molar Refractivity: 73.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1229.46
ACD/KOC (pH 5.5): 5662.60
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1124.44
ACD/KOC (pH 7.4): 5178.92
Polar Surface Area: 82 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 230.6±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-007  (Modified Grain method)
    Subcooled liquid VP: 8.58E-006 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):  1.006
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.62298 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.430E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -9.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4087
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3089  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7149  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2310
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0122
 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):  0.00114 Pa (8.58E-006 mm Hg)
  Log Koa (Koawin est  ): 14.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00262 
       Octanol/air (Koa) model:  39.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0865 
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.1462 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.13 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.413E+005
      Log Koc:  5.150 

 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 = 2.677 (BCF = 475.4)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.991E+008  hours   (1.246E+007 days)
    Half-Life from Model Lake : 3.263E+009  hours   (1.36E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       6.68e-006       3.42         1000       
   Water     3.69            4.32e+003    1000       
   Soil      92              8.64e+003    1000       
   Sediment  4.29            3.89e+004    0          
     Persistence Time: 8.46e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement