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ChemSpider 2D Image | N-(5-Nitro-1,3-benzothiazol-2-yl)acetamide | C9H7N3O3S

N-(5-Nitro-1,3-benzothiazol-2-yl)acetamide

  • Molecular FormulaC9H7N3O3S
  • Average mass237.235 Da
  • Monoisotopic mass237.020813 Da
  • ChemSpider ID712862

More details:

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

Acetamide, N-(5-nitro-2-benzothiazolyl)- [ACD/Index Name]
N-(5-Nitro-1,3-benzothiazol-2-yl)acetamid [German] [ACD/IUPAC Name]
N-(5-Nitro-1,3-benzothiazol-2-yl)acetamide [ACD/IUPAC Name]
N-(5-Nitro-1,3-benzothiazol-2-yl)acétamide [French] [ACD/IUPAC Name]
100817-91-2 [RN]
AC1LG64X
AGN-PC-0JWHAK
AMH_004
MLS002280491
N-(5-nitrobenzo[d]thiazol-2-yl)acetamide
More...

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

AG-690/36704018 [DBID]
BAS 00398664 [DBID]
ZINC00328276 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.747
    Molar Refractivity: 61.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.57
    ACD/LogD (pH 5.5): 1.79
    ACD/BCF (pH 5.5): 13.47
    ACD/KOC (pH 5.5): 223.84
    ACD/LogD (pH 7.4): 1.79
    ACD/BCF (pH 7.4): 13.41
    ACD/KOC (pH 7.4): 222.91
    Polar Surface Area: 116 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 76.9±3.0 dyne/cm
    Molar Volume: 151.2±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-008  (Modified Grain method)
    Subcooled liquid VP: 7.05E-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):  301.9
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1693.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.499E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -13.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5397
   Biowin2 (Non-Linear Model)     :   0.4558
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4511  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6025  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0295
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3117
 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):  9.4E-005 Pa (7.05E-007 mm Hg)
  Log Koa (Koawin est  ): 15.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0319 
       Octanol/air (Koa) model:  246 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.535 
       Mackay model           :  0.719 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4371 E-12 cm3/molecule-sec
      Half-Life =     7.443 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    89.312 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.627 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1583
      Log Koc:  3.200 

 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 = 0.719 (BCF = 5.241)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.336E+011  hours   (2.223E+010 days)
    Half-Life from Model Lake : 5.821E+012  hours   (2.425E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       4.43e-008       179          1000       
   Water     26.1            900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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