ChemSpider 2D Image | N,N-Dimethyl-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide | C11H11N3O3S2

N,N-Dimethyl-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide

  • Molecular FormulaC11H11N3O3S2
  • Average mass297.353 Da
  • Monoisotopic mass297.024170 Da
  • ChemSpider ID784971

More details:

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

Acetamide, N,N-dimethyl-2-[(6-nitro-2-benzothiazolyl)thio]- [ACD/Index Name]
N,N-Dimethyl-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N,N-Dimethyl-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N,N-Diméthyl-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
103646-69-1 [RN]
N,N-dimethyl-2-((6-nitrobenzo[d]thiazol-2-yl)thio)acetamide
N,N-Dimethyl-2-(6-nitro-benzothiazol-2-ylsulfanyl)-acetamide
N,N-dimethyl-2-[(6-nitro-1,3-benzothiazol-2-yl)thio]acetamide

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

ZINC00475019 [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: 481.9±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 245.2±30.4 °C
    Index of Refraction: 1.686
    Molar Refractivity: 76.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.01
    ACD/LogD (pH 5.5): 2.06
    ACD/BCF (pH 5.5): 21.65
    ACD/KOC (pH 5.5): 314.43
    ACD/LogD (pH 7.4): 2.06
    ACD/BCF (pH 7.4): 21.65
    ACD/KOC (pH 7.4): 314.43
    Polar Surface Area: 133 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 73.0±5.0 dyne/cm
    Molar Volume: 201.9±5.0 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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-009  (Modified Grain method)
    Subcooled liquid VP: 2.83E-007 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):  174.4
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  541.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.072E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -14.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5111
   Biowin2 (Non-Linear Model)     :   0.2629
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3183  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5158  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1585
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3653
 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):  3.77E-005 Pa (2.83E-007 mm Hg)
  Log Koa (Koawin est  ): 16.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0795 
       Octanol/air (Koa) model:  1E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.742 
       Mackay model           :  0.864 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0347 E-12 cm3/molecule-sec
      Half-Life =     0.464 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.803 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5026
      Log Koc:  3.701 

 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 = 0.628 (BCF = 4.248)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.205E+013  hours   (1.335E+012 days)
    Half-Life from Model Lake : 3.496E+014  hours   (1.457E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       1.69e-009       11.1         1000       
   Water     28.5            900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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