ChemSpider 2D Image | MFCD00026829 | C17H16N2O3S

MFCD00026829

  • Molecular FormulaC17H16N2O3S
  • Average mass328.385 Da
  • Monoisotopic mass328.088165 Da
  • ChemSpider ID617781

More details:

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

4-[(Benzoylcarbamothioyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
69165-46-4 [RN]
Benzoic acid, 4-[[(benzoylamino)thioxomethyl]amino]-, ethyl ester [ACD/Index Name]
ETHYL 4-(3-BENZOYL-2-THIOUREIDO)-BENZOATE
Ethyl 4-[(benzoylcarbamothioyl)amino]benzoate [ACD/IUPAC Name]
ethyl 4-{[(benzoylamino)carbothioyl]amino}benzoate
Ethyl-4-[(benzoylcarbamothioyl)amino]benzoat [German] [ACD/IUPAC Name]
MFCD00026829
4-(3-Benzoyl-thioureido)-benzoic acid ethyl ester
6944-76-9 [RN]
More...

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

AN-329/40683087 [DBID]
Maybridge1_006890 [DBID]
NSC176376 [DBID]
ZINC00097114 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.654
    Molar Refractivity: 92.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.76
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 104.63
    ACD/KOC (pH 5.5): 970.93
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 98.89
    ACD/KOC (pH 7.4): 917.66
    Polar Surface Area: 100 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 60.6±3.0 dyne/cm
    Molar Volume: 253.0±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-010  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  4.79
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22019 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.064E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -10.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3138
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5273  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0187  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4560
   Biowin6 (MITI Non-Linear Model):   0.2303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8221
 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):  1.81E-006 Pa (1.36E-008 mm Hg)
  Log Koa (Koawin est  ): 14.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65 
       Octanol/air (Koa) model:  79.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7290 E-12 cm3/molecule-sec
      Half-Life =     0.471 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.647 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  137.3
      Log Koc:  2.138 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.194E-004  L/mol-sec
  Kb Half-Life at pH 8:      35.456  years  
  Kb Half-Life at pH 7:     354.562  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.223 (BCF = 166.9)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.22E+009  hours   (9.248E+007 days)
    Half-Life from Model Lake : 2.421E+010  hours   (1.009E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       0.00033         11.3         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.65            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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