ChemSpider 2D Image | 3,4,5-Trimethoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide | C17H15N3O6S

3,4,5-Trimethoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide

  • Molecular FormulaC17H15N3O6S
  • Average mass389.383 Da
  • Monoisotopic mass389.068146 Da
  • ChemSpider ID943081

More details:

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

3,4,5-Trimethoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzamid [German] [ACD/IUPAC Name]
3,4,5-Trimethoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide [ACD/IUPAC Name]
3,4,5-Triméthoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4,5-trimethoxy-N-(6-nitro-2-benzothiazolyl)- [ACD/Index Name]
benzamide, 3,4,5-trimethoxy-N-[(2E)-6-nitro-2(3H)-benzothiazolylidene]-
3,4,5-trimethoxy-N-(6-nitrobenzo[d]thiazol-2-yl)benzamide
3,4,5-Trimethoxy-N-(6-nitro-benzothiazol-2-yl)-benzamide
3,4,5-trimethoxy-N-[(2E)-6-nitro-1,3-benzothiazol-2(3H)-ylidene]benzamide
325979-30-4 [RN]
AC1LLAAD
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/08646063 [DBID]
BAS 00805125 [DBID]
EU-0002594 [DBID]
ZINC00836465 [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: 1.681
    Molar Refractivity: 101.7±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 98.95
    ACD/KOC (pH 5.5): 929.53
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 48.38
    ACD/KOC (pH 7.4): 454.42
    Polar Surface Area: 144 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 61.6±3.0 dyne/cm
    Molar Volume: 269.0±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-013  (Modified Grain method)
    Subcooled liquid VP: 1.59E-010 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):  4.349
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0273 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.103E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -17.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8630
   Biowin2 (Non-Linear Model)     :   0.9880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9405  (months      )
   Biowin4 (Primary Survey Model) :   3.6144  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1208
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1277
 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):  2.12E-008 Pa (1.59E-010 mm Hg)
  Log Koa (Koawin est  ): 20.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  142 
       Octanol/air (Koa) model:  7.73E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.2928 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.422 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    :  2.493E+004
      Log Koc:  4.397 

 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 = 1.575 (BCF = 37.59)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.667E+016  hours   (6.946E+014 days)
    Half-Life from Model Lake : 1.819E+017  hours   (7.578E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       3.41e-009       2.84         1000       
   Water     11              1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.244           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

    Click to predict properties on the Chemicalize site


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