ChemSpider 2D Image | 1-(1,3-Benzothiazol-2-yl)-3-(1,1,1,3,3,3-hexafluoro-2-methyl-2-propanyl)urea | C12H9F6N3OS

1-(1,3-Benzothiazol-2-yl)-3-(1,1,1,3,3,3-hexafluoro-2-methyl-2-propanyl)urea

  • Molecular FormulaC12H9F6N3OS
  • Average mass357.275 Da
  • Monoisotopic mass357.037048 Da
  • ChemSpider ID3749548

More details:






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

1-(1,3-Benzothiazol-2-yl)-3-(1,1,1,3,3,3-hexafluor-2-methyl-2-propanyl)harnstoff [German] [ACD/IUPAC Name]
1-(1,3-Benzothiazol-2-yl)-3-(1,1,1,3,3,3-hexafluoro-2-methyl-2-propanyl)urea [ACD/IUPAC Name]
1-(1,3-Benzothiazol-2-yl)-3-(1,1,1,3,3,3-hexafluoro-2-méthyl-2-propanyl)urée [French] [ACD/IUPAC Name]
1-(1,3-Benzothiazol-2-yl)-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
Urea, N-2-benzothiazolyl-N'-[2,2,2-trifluoro-1-methyl-1-(trifluoromethyl)ethyl]- [ACD/Index Name]
1-[(2E)-1,3-benzothiazol-2(3H)-ylidene]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
339359-42-1 [RN]
c12h9f6n3os

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

ZINC03188932 [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: 1.548
Molar Refractivity: 73.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 890.93
ACD/KOC (pH 5.5): 4480.91
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 429.66
ACD/KOC (pH 7.4): 2160.97
Polar Surface Area: 82 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 230.5±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-007  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  1.21
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8907 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 :   4.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.624E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -9.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6473
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1716  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6300  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1456
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0406
 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):  0.00148 Pa (1.11E-005 mm Hg)
  Log Koa (Koawin est  ): 14.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00203 
       Octanol/air (Koa) model:  26.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0682 
       Mackay model           :  0.14 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.3106 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.837 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.341E+005
      Log Koc:  5.127 

 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 = 2.605 (BCF = 402.6)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.487E+008  hours   (1.036E+007 days)
    Half-Life from Model Lake : 2.713E+009  hours   (1.13E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       7.92e-006       1.67         1000       
   Water     3.78            4.32e+003    1000       
   Soil      92.8            8.64e+003    1000       
   Sediment  3.43            3.89e+004    0          
     Persistence Time: 8.36e+003 hr




                    

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