ChemSpider 2D Image | 2-Chloro-5-{[(3,5-dimethoxybenzoyl)carbamothioyl]amino}benzoic acid | C17H15ClN2O5S

2-Chloro-5-{[(3,5-dimethoxybenzoyl)carbamothioyl]amino}benzoic acid

  • Molecular FormulaC17H15ClN2O5S
  • Average mass394.829 Da
  • Monoisotopic mass394.039032 Da
  • ChemSpider ID1113325

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

2-Chlor-5-{[(3,5-dimethoxybenzoyl)carbamothioyl]amino}benzoesäure [German] [ACD/IUPAC Name]
2-chloro-5-[[[[(3,5-dimethoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid
2-Chloro-5-{[(3,5-dimethoxybenzoyl)carbamothioyl]amino}benzoic acid [ACD/IUPAC Name]
Acide 2-chloro-5-{[(3,5-diméthoxybenzoyl)carbamothioyl]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-chloro-5-[[[(3,5-dimethoxybenzoyl)amino]thioxomethyl]amino]- [ACD/Index Name]
2-chloro-5-({[(3,5-dimethoxybenzoyl)amino]carbonothioyl}amino)benzoic acid
2-chloro-5-({[(3,5-dimethoxyphenyl)carbonyl]carbamothioyl}amino)benzoic acid
2-chloro-5-(3-(3,5-dimethoxybenzoyl)thioureido)benzoic acid
2-chloro-5-[(3,5-dimethoxybenzoyl)carbamothioylamino]benzoic acid
2-Chloro-5-[3-(3,5-dimethoxy-benzoyl)-thioureido]-benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000575974 [DBID]
SMR000197005 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.672
    Molar Refractivity: 101.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 0.84
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.03
    ACD/LogD (pH 7.4): 0.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 129 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 65.9±3.0 dyne/cm
    Molar Volume: 271.1±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-013  (Modified Grain method)
    Subcooled liquid VP: 7.6E-011 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):  1.822
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.088495 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.988E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -15.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2381
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9833  (months      )
   Biowin4 (Primary Survey Model) :   3.6856  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6145
   Biowin6 (MITI Non-Linear Model):   0.1869
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8121
 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):  1.01E-008 Pa (7.6E-011 mm Hg)
  Log Koa (Koawin est  ): 19.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  296 
       Octanol/air (Koa) model:  1.33E+007 
   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 = 111.0402 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.156 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    :  11.65
      Log Koc:  1.066 

 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: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.984E+014  hours   (1.66E+013 days)
    Half-Life from Model Lake : 4.346E+015  hours   (1.811E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       2.86e-007       2.31         1000       
   Water     8.73            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.64            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


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