ChemSpider 2D Image | 3-{[(3-Bromo-4-methoxybenzoyl)carbamothioyl]amino}benzoic acid | C16H13BrN2O4S

3-{[(3-Bromo-4-methoxybenzoyl)carbamothioyl]amino}benzoic acid

  • Molecular FormulaC16H13BrN2O4S
  • Average mass409.254 Da
  • Monoisotopic mass407.977936 Da
  • ChemSpider ID1715463

More details:

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

3-{[(3-Brom-4-methoxybenzoyl)carbamothioyl]amino}benzoesäure [German] [ACD/IUPAC Name]
3-{[(3-Bromo-4-methoxybenzoyl)carbamothioyl]amino}benzoic acid [ACD/IUPAC Name]
Acide 3-{[(3-bromo-4-méthoxybenzoyl)carbamothioyl]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[[(3-bromo-4-methoxybenzoyl)amino]thioxomethyl]amino]- [ACD/Index Name]
3-({[(3-bromo-4-methoxybenzoyl)amino]carbonothioyl}amino)benzoic acid
3-({[(3-bromo-4-methoxyphenyl)carbonyl]carbamothioyl}amino)benzoic acid
3-({[(3-BROMO-4-METHOXYPHENYL)FORMAMIDO]METHANETHIOYL}AMINO)BENZOIC ACID
3-(3-(3-bromo-4-methoxybenzoyl)thioureido)benzoic acid
3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid
3-[3-(3-Bromo-4-methoxy-benzoyl)-thioureido]-benzoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.705
    Molar Refractivity: 97.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 18.16
    ACD/KOC (pH 5.5): 129.73
    ACD/LogD (pH 7.4): 0.56
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.23
    Polar Surface Area: 120 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 71.4±3.0 dyne/cm
    Molar Volume: 251.3±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.93E-013  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  0.5471
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.853E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -14.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1714
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0801  (months      )
   Biowin4 (Primary Survey Model) :   3.5995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5448
   Biowin6 (MITI Non-Linear Model):   0.1999
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6037
 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):  2.04E-008 Pa (1.53E-010 mm Hg)
  Log Koa (Koawin est  ): 19.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  147 
       Octanol/air (Koa) model:  4.73E+006 
   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 =  24.1056 E-12 cm3/molecule-sec
      Half-Life =     0.444 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.325 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    :  16.37
      Log Koc:  1.214 

 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: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.47E+013  hours   (1.862E+012 days)
    Half-Life from Model Lake : 4.876E+014  hours   (2.032E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       1.2e-006        10.6         1000       
   Water     8.03            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  5.2             1.3e+004     0          
     Persistence Time: 3.02e+003 hr

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