ChemSpider 2D Image | N-Mesityl-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide 3-oxide | C18H14F3N3O4S

N-Mesityl-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide 3-oxide

  • Molecular FormulaC18H14F3N3O4S
  • Average mass425.382 Da
  • Monoisotopic mass425.065704 Da
  • ChemSpider ID2059694

More details:

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

2-[(mesitylamino)carbonyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate
217317-46-9 [RN]
2-Benzothiazolecarboxamide, 7-nitro-5-(trifluoromethyl)-N-(2,4,6-trimethylphenyl)-, 3-oxide [ACD/Index Name]
3-Oxyde de N-mésityl-7-nitro-5-(trifluorométhyl)-1,3-benzothiazole-2-carboxamide [French] [ACD/IUPAC Name]
N-Mesityl-7-nitro-5-(trifluormethyl)-1,3-benzothiazol-2-carboxamid-3-oxid [German] [ACD/IUPAC Name]
N-Mesityl-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide 3-oxide [ACD/IUPAC Name]
2-BENZOTHIAZOLECARBOXAMIDE,7-NITRO-5-(TRIFLUOROMETHYL)-N-(2,4,6-TRIMETHYLPHENYL)-, 3-OXIDE
MFCD00115902 [MDL number]

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

ZINC02160948 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.636
Molar Refractivity: 99.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 174.40
ACD/KOC (pH 5.5): 1399.59
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 165.60
ACD/KOC (pH 7.4): 1328.92
Polar Surface Area: 129 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 49.6±7.0 dyne/cm
Molar Volume: 278.1±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-014  (Modified Grain method)
    Subcooled liquid VP: 1.25E-011 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):  0.169
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24282 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.331E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0933
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2956  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8496  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4079
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4429
 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):  1.67E-009 Pa (1.25E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E+003 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.7747 E-12 cm3/molecule-sec
      Half-Life =     0.570 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.836 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.372E+005
      Log Koc:  5.137 

 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 = 2.640 (BCF = 436.1)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 9.082E+009  hours   (3.784E+008 days)
    Half-Life from Model Lake : 9.907E+010  hours   (4.128E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.0186          13.7         1000       
   Water     4.1             4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  4.21            3.89e+004    0          
     Persistence Time: 7.47e+003 hr

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