ChemSpider 2D Image | 2-Chloro-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]benzamide | C15H13ClN2O2S

2-Chloro-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]benzamide

  • Molecular FormulaC15H13ClN2O2S
  • Average mass320.794 Da
  • Monoisotopic mass320.038635 Da
  • ChemSpider ID2179402

More details:

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

2-Chlor-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]benzamid [German] [ACD/IUPAC Name]
2-chloro-N-[(2-hydroxy-5-methylanilino)-sulfanylidenemethyl]benzamide
2-Chloro-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]benzamide [ACD/IUPAC Name]
2-Chloro-N-[(2-hydroxy-5-méthylphényl)carbamothioyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-chloro-N-[[(2-hydroxy-5-methylphenyl)amino]thioxomethyl]- [ACD/Index Name]
1-(2-Chloro-benzoyl)-3-(2-hydroxy-5-methyl-phenyl)-thiourea
1-(2-CHLOROBENZOYL)-3-(2-HYDROXY-5-METHYLPHENYL)THIOUREA
2-chloro-N-{[(2-hydroxy-5-methylphenyl)amino]carbonothioyl}benzamide
364617-53-8 [RN]

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

ZINC04703832 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.709
    Molar Refractivity: 87.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 2.82
    ACD/BCF (pH 5.5): 81.01
    ACD/KOC (pH 5.5): 804.89
    ACD/LogD (pH 7.4): 2.46
    ACD/BCF (pH 7.4): 36.05
    ACD/KOC (pH 7.4): 358.20
    Polar Surface Area: 93 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 69.2±3.0 dyne/cm
    Molar Volume: 225.3±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-011  (Modified Grain method)
    Subcooled liquid VP: 1.28E-009 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):  9.472
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.85289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.679E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -12.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0032
   Biowin2 (Non-Linear Model)     :   0.9646
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1568  (months      )
   Biowin4 (Primary Survey Model) :   3.6016  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1804
   Biowin6 (MITI Non-Linear Model):   0.0280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6610
 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):  1.71E-007 Pa (1.28E-009 mm Hg)
  Log Koa (Koawin est  ): 16.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.6 
       Octanol/air (Koa) model:  1.91E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.6919 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.534 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  703.1
      Log Koc:  2.847 

 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 = 2.519 (BCF = 330.5)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.203E+011  hours   (9.179E+009 days)
    Half-Life from Model Lake : 2.403E+012  hours   (1.001E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       2.2e-005        3.07         1000       
   Water     8.25            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.83            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

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