ChemSpider 2D Image | 2-(4-carboxyphenyl)-6-nitrobenzothiazole | C14H8N2O4S

2-(4-carboxyphenyl)-6-nitrobenzothiazole

  • Molecular FormulaC14H8N2O4S
  • Average mass300.289 Da
  • Monoisotopic mass300.020477 Da
  • ChemSpider ID21378974

More details:

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

2-(4-carboxyphenyl)-6-nitrobenzothiazole
4-(6-Nitro-1,3-benzothiazol-2-yl)benzoesäure [German] [ACD/IUPAC Name]
4-(6-Nitro-1,3-benzothiazol-2-yl)benzoic acid [ACD/IUPAC Name]
Acide 4-(6-nitro-1,3-benzothiazol-2-yl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(6-nitro-2-benzothiazolyl)- [ACD/Index Name]
879894-25-4 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 544.7±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 283.2±31.8 °C
Index of Refraction: 1.735
Molar Refractivity: 78.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 10.58
ACD/KOC (pH 5.5): 60.38
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.08
Polar Surface Area: 124 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 76.5±3.0 dyne/cm
Molar Volume: 195.9±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-010  (Modified Grain method)
    Subcooled liquid VP: 2.06E-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):  3.941
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7926 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.965E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -13.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4764
   Biowin2 (Non-Linear Model)     :   0.2072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4538  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3139  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0657
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2196
 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):  2.75E-006 Pa (2.06E-008 mm Hg)
  Log Koa (Koawin est  ): 16.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09 
       Octanol/air (Koa) model:  1.12E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5892 E-12 cm3/molecule-sec
      Half-Life =     4.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    49.573 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3801
      Log Koc:  3.580 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.45E+011  hours   (1.854E+010 days)
    Half-Life from Model Lake : 4.854E+012  hours   (2.023E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       1.04e-006       99.1         1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.13            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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