ChemSpider 2D Image | 2-[(6-Methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid | C16H12N2O4S

2-[(6-Methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid

  • Molecular FormulaC16H12N2O4S
  • Average mass328.342 Da
  • Monoisotopic mass328.051788 Da
  • ChemSpider ID614772

More details:






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

2-[(6-Methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoesäure [German] [ACD/IUPAC Name]
2-[(6-Methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid [ACD/IUPAC Name]
Acide 2-[(6-méthoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(6-methoxy-2-benzothiazolyl)amino]carbonyl]- [ACD/Index Name]
2-[N-(6-methoxybenzothiazol-2-yl)carbamoyl]benzoic acid
N-(6-Methoxy-benzothiazol-2-yl)-phthalamic acid

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

A2636/0112243 [DBID]
BAS 02106832 [DBID]
EU-0052935 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.733
Molar Refractivity: 88.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 1.18
ACD/KOC (pH 5.5): 9.25
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.15
Polar Surface Area: 117 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 72.5±3.0 dyne/cm
Molar Volume: 221.7±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-012  (Modified Grain method)
    Subcooled liquid VP: 5.43E-010 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):  14.13
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.405 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 :   1.01E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.093E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -17.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1101
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4491  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6643  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4921
   Biowin6 (MITI Non-Linear Model):   0.1916
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0358
 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):  7.24E-008 Pa (5.43E-010 mm Hg)
  Log Koa (Koawin est  ): 20.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.4 
       Octanol/air (Koa) model:  1.06E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.2955 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.108 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  832.5
      Log Koc:  2.920 

 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: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.05E+016  hours   (4.377E+014 days)
    Half-Life from Model Lake : 1.146E+017  hours   (4.775E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       2.02e-009       6.22         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.487           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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