ChemSpider 2D Image | 4-Chloro-3-nitro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide | C14H12ClN3O3S

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

  • Molecular FormulaC14H12ClN3O3S
  • Average mass337.781 Da
  • Monoisotopic mass337.028778 Da
  • ChemSpider ID783915

More details:

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

4-Chlor-3-nitro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamid [German] [ACD/IUPAC Name]
4-Chloro-3-nitro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide [ACD/IUPAC Name]
4-Chloro-3-nitro-N-(4,5,6,7-tétrahydro-1,3-benzothiazol-2-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-chloro-3-nitro-N-(4,5,6,7-tetrahydro-2-benzothiazolyl)- [ACD/Index Name]
4-Chloro-3-nitro-N-(4,5,6,7-tetrahydro-benzothiazol-2-yl)-benzamide
571952-43-7 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MFCD03993142

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

ZINC00473606 [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: 1.699
    Molar Refractivity: 85.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 749.49
    ACD/KOC (pH 5.5): 3816.61
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 73.79
    ACD/KOC (pH 7.4): 375.77
    Polar Surface Area: 116 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 70.3±3.0 dyne/cm
    Molar Volume: 221.6±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-010  (Modified Grain method)
    Subcooled liquid VP: 2.43E-008 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):  0.607
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8841 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.755E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -10.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3636
   Biowin2 (Non-Linear Model)     :   0.0449
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9452  (months      )
   Biowin4 (Primary Survey Model) :   3.2221  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3224
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1162
 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):  3.24E-006 Pa (2.43E-008 mm Hg)
  Log Koa (Koawin est  ): 14.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2800 E-12 cm3/molecule-sec
      Half-Life =     2.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.309 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3452
      Log Koc:  3.538 

 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 = 2.624 (BCF = 420.5)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  6.84E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.576E+009  hours   (6.565E+007 days)
    Half-Life from Model Lake : 1.719E+010  hours   (7.161E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.000162        48.6         1000       
   Water     8.03            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  5.2             1.3e+004     0          
     Persistence Time: 3.02e+003 hr

    Click to predict properties on the Chemicalize site


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