ChemSpider 2D Image | N-(6-Nitro-1,3-benzothiazol-2-yl)propanamide | C10H9N3O3S

N-(6-Nitro-1,3-benzothiazol-2-yl)propanamide

  • Molecular FormulaC10H9N3O3S
  • Average mass251.262 Da
  • Monoisotopic mass251.036469 Da
  • ChemSpider ID639253

More details:

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

N-(6-Nitro-1,3-benzothiazol-2-yl)propanamid [German] [ACD/IUPAC Name]
N-(6-Nitro-1,3-benzothiazol-2-yl)propanamide [ACD/IUPAC Name]
N-(6-Nitro-1,3-benzothiazol-2-yl)propanamide [French] [ACD/IUPAC Name]
Propanamide, N-(6-nitro-2-benzothiazolyl)- [ACD/Index Name]
406917-11-1 [RN]
N-(6-nitrobenzo[d]thiazol-2-yl)propionamide
N-(6-nitrobenzothiazol-2-yl)propanamide
N-(6-Nitro-benzothiazol-2-yl)-propionamide

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

BAS 04806955 [DBID]
ZINC00145463 [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: 1.717
    Molar Refractivity: 66.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.10
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 22.87
    ACD/KOC (pH 5.5): 327.05
    ACD/LogD (pH 7.4): 2.09
    ACD/BCF (pH 7.4): 22.75
    ACD/KOC (pH 7.4): 325.23
    Polar Surface Area: 116 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 71.4±3.0 dyne/cm
    Molar Volume: 167.7±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.48E-009  (Modified Grain method)
    Subcooled liquid VP: 3.63E-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):  96.22
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  520.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.226E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -13.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5330
   Biowin2 (Non-Linear Model)     :   0.4070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4201  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5823  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0218
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2857
 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):  4.84E-005 Pa (3.63E-007 mm Hg)
  Log Koa (Koawin est  ): 15.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.062 
       Octanol/air (Koa) model:  573 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.691 
       Mackay model           :  0.832 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5660 E-12 cm3/molecule-sec
      Half-Life =     4.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.020 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.762 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3059
      Log Koc:  3.486 

 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 = 1.098 (BCF = 12.52)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.143E+011  hours   (1.726E+010 days)
    Half-Life from Model Lake :  4.52E+012  hours   (1.883E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       7.97e-008       100          1000       
   Water     17.9            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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