ChemSpider 2D Image | 2-Chloro-5-{[(4-methoxybenzoyl)carbamothioyl]amino}benzoic acid | C16H13ClN2O4S

2-Chloro-5-{[(4-methoxybenzoyl)carbamothioyl]amino}benzoic acid

  • Molecular FormulaC16H13ClN2O4S
  • Average mass364.803 Da
  • Monoisotopic mass364.028442 Da
  • ChemSpider ID1113718

More details:

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

2-Chlor-5-{[(4-methoxybenzoyl)carbamothioyl]amino}benzoesäure [German] [ACD/IUPAC Name]
2-Chloro-5-{[(4-methoxybenzoyl)carbamothioyl]amino}benzoic acid [ACD/IUPAC Name]
Acide 2-chloro-5-{[(4-méthoxybenzoyl)carbamothioyl]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-chloro-5-[[[(4-methoxybenzoyl)amino]thioxomethyl]amino]- [ACD/Index Name]
2-chloro-5-({[(4-methoxybenzoyl)amino]carbonothioyl}amino)benzoic acid
2-chloro-5-({[(4-methoxyphenyl)carbonyl]carbamothioyl}amino)benzoic acid
2-CHLORO-5-({[(4-METHOXYPHENYL)FORMAMIDO]METHANETHIOYL}AMINO)BENZOIC ACID
2-chloro-5-(3-(4-methoxybenzoyl)thioureido)benzoic acid
2-chloro-5-[(4-methoxybenzoyl)carbamothioylamino]benzoic acid
2-Chloro-5-[3-(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: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.694
    Molar Refractivity: 94.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 0.96
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.87
    ACD/LogD (pH 7.4): 0.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.13
    Polar Surface Area: 120 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 70.4±3.0 dyne/cm
    Molar Volume: 247.1±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-012  (Modified Grain method)
    Subcooled liquid VP: 3.13E-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):  3.265
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17376 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.735E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -14.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1205
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1077  (months      )
   Biowin4 (Primary Survey Model) :   3.6518  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5164
   Biowin6 (MITI Non-Linear Model):   0.1388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0059
 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):  4.17E-008 Pa (3.13E-010 mm Hg)
  Log Koa (Koawin est  ): 18.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  71.9 
       Octanol/air (Koa) model:  6.55E+005 
   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 =  29.8503 E-12 cm3/molecule-sec
      Half-Life =     0.358 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.300 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: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.268E+013  hours   (9.451E+011 days)
    Half-Life from Model Lake : 2.475E+014  hours   (1.031E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       1.11e-006       8.6          1000       
   Water     8.84            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.36            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

    Click to predict properties on the Chemicalize site


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