ChemSpider 2D Image | MFCD02170691 | C16H12N2O4S

MFCD02170691

  • Molecular FormulaC16H12N2O4S
  • Average mass328.342 Da
  • Monoisotopic mass328.051788 Da
  • ChemSpider ID590833

More details:






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

4-(2-(BENZOOXAZOL-2-YLSULFANYL)-ACETYLAMINO)-BENZOIC ACID
4-{[(1,3-Benzoxazol-2-ylsulfanyl)acetyl]amino}benzoesäure [German] [ACD/IUPAC Name]
4-{[(1,3-Benzoxazol-2-ylsulfanyl)acetyl]amino}benzoic acid [ACD/IUPAC Name]
Acide 4-{[2-(1,3-benzoxazol-2-ylsulfanyl)acétyl]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-(2-benzoxazolylthio)acetyl]amino]- [ACD/Index Name]
MFCD02170691
4-(2-benzoxazol-2-ylthioacetylamino)benzoic acid
4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoic acid
4-[2-(Benzooxazol-2-ylsulfanyl)-acetylamino]-benzoic acid
4-{[(1,3-benzoxazol-2-ylthio)acetyl]amino}benzoic acid
More...

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: 1.714
Molar Refractivity: 86.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 7.91
ACD/KOC (pH 5.5): 63.62
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.81
Polar Surface Area: 118 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 79.6±5.0 dyne/cm
Molar Volume: 220.8±5.0 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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-012  (Modified Grain method)
    Subcooled liquid VP: 7.16E-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):  26.66
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.134 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 :   3.38E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.267E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -17.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9782
   Biowin2 (Non-Linear Model)     :   0.9695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5072  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5872  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3541
   Biowin6 (MITI Non-Linear Model):   0.0969
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2037
 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):  9.55E-008 Pa (7.16E-010 mm Hg)
  Log Koa (Koawin est  ): 20.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.4 
       Octanol/air (Koa) model:  1.48E+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 =  68.6047 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.871 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1562
      Log Koc:  3.194 

 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: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.139E+016  hours   (1.308E+015 days)
    Half-Life from Model Lake : 3.424E+017  hours   (1.427E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       5.23e-010       3.74         1000       
   Water     13.2            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.251           8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

Click to predict properties on the Chemicalize site