ChemSpider 2D Image | 2-{3-[2-(BENZYLSULFANYL)ACETAMIDO]BENZAMIDO}BENZOIC ACID | C23H20N2O4S

2-{3-[2-(BENZYLSULFANYL)ACETAMIDO]BENZAMIDO}BENZOIC ACID

  • Molecular FormulaC23H20N2O4S
  • Average mass420.481 Da
  • Monoisotopic mass420.114380 Da
  • ChemSpider ID1053465

More details:

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

2-[(3-{[(Benzylsulfanyl)acetyl]amino}benzoyl)amino]benzoesäure [German] [ACD/IUPAC Name]
2-[(3-{[(Benzylsulfanyl)acetyl]amino}benzoyl)amino]benzoic acid [ACD/IUPAC Name]
2-{3-[2-(BENZYLSULFANYL)ACETAMIDO]BENZAMIDO}BENZOIC ACID
Acide 2-[(3-{[2-(benzylsulfanyl)acétyl]amino}benzoyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[3-[[2-[(phenylmethyl)thio]acetyl]amino]benzoyl]amino]- [ACD/Index Name]
2-([(3-([(BENZYLSULFANYL)ACETYL]AMINO)PHENYL)CARBONYL]AMINO)BENZOIC ACID
2-({3-[2-(phenylmethylthio)acetylamino]phenyl}carbonylamino)benzoic acid
2-(3-(2-(benzylthio)acetamido)benzamido)benzoic acid
2-[(3-{[(benzylthio)acetyl]amino}benzoyl)amino]benzoic acid
2-[3-(2-Benzylsulfanyl-acetylamino)-benzoylamino]-benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2108/0088592 [DBID]
MLS000571737 [DBID]
SMR000193749 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 612.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 95.5±3.0 kJ/mol
    Flash Point: 323.9±31.5 °C
    Index of Refraction: 1.709
    Molar Refractivity: 119.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.12
    ACD/LogD (pH 5.5): 2.67
    ACD/BCF (pH 5.5): 19.82
    ACD/KOC (pH 5.5): 75.70
    ACD/LogD (pH 7.4): 1.65
    ACD/BCF (pH 7.4): 1.92
    ACD/KOC (pH 7.4): 7.32
    Polar Surface Area: 121 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 67.8±3.0 dyne/cm
    Molar Volume: 305.1±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  709.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.88E-017  (Modified Grain method)
    Subcooled liquid VP: 9.36E-014 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):  0.09248
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11572 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 :   3.84E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.518E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -17.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2726
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2714  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1920
   Biowin6 (MITI Non-Linear Model):   0.0285
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0378
 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):  1.25E-011 Pa (9.36E-014 mm Hg)
  Log Koa (Koawin est  ): 22.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E+005 
       Octanol/air (Koa) model:  2.16E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.6452 E-12 cm3/molecule-sec
      Half-Life =     0.361 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.330 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  6413
      Log Koc:  3.807 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.127E+016  hours   (1.303E+015 days)
    Half-Life from Model Lake : 3.411E+017  hours   (1.421E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       5.11e-006       8.66         1000       
   Water     7.42            900          1000       
   Soil      69.7            1.8e+003     1000       
   Sediment  22.9            8.1e+003     0          
     Persistence Time: 2.36e+003 hr

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