ChemSpider 2D Image | MFCD00123728 | C10H7N3O3S

MFCD00123728

  • Molecular FormulaC10H7N3O3S
  • Average mass249.246 Da
  • Monoisotopic mass249.020813 Da
  • ChemSpider ID200637

More details:

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

15850-20-1 [RN]
4-Nitro-N-(1,3-thiazol-2-yl)benzamid [German] [ACD/IUPAC Name]
4-Nitro-N-(1,3-thiazol-2-yl)benzamide [ACD/IUPAC Name]
4-Nitro-N-(1,3-thiazol-2-yl)benzamide [French] [ACD/IUPAC Name]
4-nitro-N-(1,3-thiazol-2-yl)benzamide|4-NITRO-N-(2-THIAZOLYL)BENZAMIDE
Benzamide, 4-nitro-N-2-thiazolyl- [ACD/Index Name]
MFCD00123728
N1-(1,3-thiazol-2-yl)-4-nitrobenzamide
(4-nitrophenyl)-N-(1,3-thiazol-2-yl)carboxamide
4-Nitro-N-(2-thiazolyl)benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00132939 [DBID]
Maybridge1_005306 [DBID]
NSC25194 [DBID]
ZINC00172024 [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: 1.713
    Molar Refractivity: 63.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): 2.17
    ACD/BCF (pH 5.5): 25.58
    ACD/KOC (pH 5.5): 344.30
    ACD/LogD (pH 7.4): 1.27
    ACD/BCF (pH 7.4): 3.23
    ACD/KOC (pH 7.4): 43.46
    Polar Surface Area: 116 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 75.3±3.0 dyne/cm
    Molar Volume: 162.8±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-008  (Modified Grain method)
    Subcooled liquid VP: 6.42E-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):  112.6
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  356.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.786E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -12.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5340
   Biowin2 (Non-Linear Model)     :   0.4139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4246  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5852  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0410
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5184
 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):  8.56E-005 Pa (6.42E-007 mm Hg)
  Log Koa (Koawin est  ): 15.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.035 
       Octanol/air (Koa) model:  326 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.559 
       Mackay model           :  0.737 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0704 E-12 cm3/molecule-sec
      Half-Life =     1.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.151 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.648 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  227
      Log Koc:  2.356 

 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 = 1.046 (BCF = 11.12)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.695E+011  hours   (1.123E+010 days)
    Half-Life from Model Lake :  2.94E+012  hours   (1.225E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       8.22e-008       28.3         1000       
   Water     18.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

    Click to predict properties on the Chemicalize site


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