ChemSpider 2D Image | 4,5-Dimethoxy-2-nitro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide | C16H17N3O5S

4,5-Dimethoxy-2-nitro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

  • Molecular FormulaC16H17N3O5S
  • Average mass363.388 Da
  • Monoisotopic mass363.088898 Da
  • ChemSpider ID1085461

More details:

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

4,5-Dimethoxy-2-nitro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamid [German] [ACD/IUPAC Name]
4,5-Dimethoxy-2-nitro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide [ACD/IUPAC Name]
4,5-Diméthoxy-2-nitro-N-(4,5,6,7-tétrahydro-1,3-benzothiazol-2-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4,5-dimethoxy-2-nitro-N-(4,5,6,7-tetrahydro-2-benzothiazolyl)- [ACD/Index Name]
(4,5-dimethoxy-2-nitrophenyl)-N-(4,5,6,7-tetrahydrobenzothiazol-2-yl)carboxamide
4,5-Dimethoxy-2-nitro-N-(4,5,6,7-tetrahydro-benzothiazol-2-yl)-benzamide
590377-41-6 [RN]
MFCD03716844

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

ZINC01116942 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.650
    Molar Refractivity: 94.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.45
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 243.54
    ACD/KOC (pH 5.5): 1739.97
    ACD/LogD (pH 7.4): 2.67
    ACD/BCF (pH 7.4): 40.06
    ACD/KOC (pH 7.4): 286.24
    Polar Surface Area: 135 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 60.7±3.0 dyne/cm
    Molar Volume: 257.7±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-011  (Modified Grain method)
    Subcooled liquid VP: 2.14E-009 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):  2.718
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.271 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.164E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -14.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7435
   Biowin2 (Non-Linear Model)     :   0.9261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0561  (months      )
   Biowin4 (Primary Survey Model) :   3.5747  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0567
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4199
 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):  2.85E-007 Pa (2.14E-009 mm Hg)
  Log Koa (Koawin est  ): 17.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.5 
       Octanol/air (Koa) model:  8.22E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.4646 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.576 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3630
      Log Koc:  3.560 

 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 = 1.903 (BCF = 79.94)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.378E+012  hours   (2.657E+011 days)
    Half-Life from Model Lake : 6.957E+013  hours   (2.899E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       5.48e-007       1.71         1000       
   Water     9.44            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.601           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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