ChemSpider 2D Image | 2-(1,3-Thiazol-2-ylcarbamoyl)benzoic acid | C11H8N2O3S

2-(1,3-Thiazol-2-ylcarbamoyl)benzoic acid

  • Molecular FormulaC11H8N2O3S
  • Average mass248.258 Da
  • Monoisotopic mass248.025558 Da
  • ChemSpider ID279437

More details:






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

2-(1,3-Thiazol-2-ylcarbamoyl)benzoesäure [German] [ACD/IUPAC Name]
2-(1,3-Thiazol-2-ylcarbamoyl)benzoic acid [ACD/IUPAC Name]
Acide 2-(1,3-thiazol-2-ylcarbamoyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(2-thiazolylamino)carbonyl]- [ACD/Index Name]
2-((1,3-thiazol-2-ylamino)carbonyl)benzoic acid
2-(N-(1,3-thiazol-2-yl)carbamoyl)benzoic acid
2-(thiazol-2-ylcarbamoyl)benzoic acid
2-[(1,3-thiazol-2-yl)carbamoyl]benzoic acid
2-[(1,3-thiazol-2-ylamino)carbonyl]benzoic acid
35098-49-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1842/0077482 [DBID]
AN-512/13208073 [DBID]
MLS000536452 [DBID]
NSC241614 [DBID]
SMR000151429 [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: 1.715
Molar Refractivity: 64.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.67
ACD/LogD (pH 7.4): -1.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 108 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 78.2±3.0 dyne/cm
Molar Volume: 163.5±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-009  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  484.3
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2848.4 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 :   1.75E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.349E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -15.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0164
   Biowin2 (Non-Linear Model)     :   0.9900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6842  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7027  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5265
   Biowin6 (MITI Non-Linear Model):   0.3567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0388
 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):  1.84E-005 Pa (1.38E-007 mm Hg)
  Log Koa (Koawin est  ): 17.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.163 
       Octanol/air (Koa) model:  3.35E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.855 
       Mackay model           :  0.929 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9200 E-12 cm3/molecule-sec
      Half-Life =     1.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.892 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.6
      Log Koc:  1.246 

 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: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.271E+013  hours   (2.196E+012 days)
    Half-Life from Model Lake : 5.751E+014  hours   (2.396E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       1.59e-009       25.9         1000       
   Water     23.2            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 1.42e+003 hr




                    

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