ChemSpider 2D Image | 3-Chloro-4-ethoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide | C17H17ClN2O3S

3-Chloro-4-ethoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide

  • Molecular FormulaC17H17ClN2O3S
  • Average mass364.846 Da
  • Monoisotopic mass364.064850 Da
  • ChemSpider ID3135807

More details:

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

3-Chlor-4-ethoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamid [German] [ACD/IUPAC Name]
3-Chloro-4-ethoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide [ACD/IUPAC Name]
3-Chloro-4-éthoxy-N-[(2-méthoxyphényl)carbamothioyl]benzamide [French] [ACD/IUPAC Name]
3-Chloro-4-ethoxy-N-[[(2-methoxyphenyl)amino]thioxomethyl]benzamide
443291-95-0 [RN]
Benzamide, 3-chloro-4-ethoxy-N-[[(2-methoxyphenyl)amino]thioxomethyl]- [ACD/Index Name]
3-(3-CHLORO-4-ETHOXYBENZOYL)-1-(2-METHOXYPHENYL)THIOUREA

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: 1.641
Molar Refractivity: 99.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 392.22
ACD/KOC (pH 5.5): 2495.98
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 259.30
ACD/KOC (pH 7.4): 1650.12
Polar Surface Area: 92 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 275.1±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-011  (Modified Grain method)
    Subcooled liquid VP: 5.13E-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):  0.4279
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0073558 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.028E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -11.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0756
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9616  (months      )
   Biowin4 (Primary Survey Model) :   3.7211  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3844
   Biowin6 (MITI Non-Linear Model):   0.0759
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1471
 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):  6.84E-007 Pa (5.13E-009 mm Hg)
  Log Koa (Koawin est  ): 15.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39 
       Octanol/air (Koa) model:  1.84E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.1259 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.328 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  250.5
      Log Koc:  2.399 

 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 = 2.970 (BCF = 933.9)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.825E+009  hours   (2.427E+008 days)
    Half-Life from Model Lake : 6.354E+010  hours   (2.648E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.000207        4.66         1000       
   Water     6.97            1.44e+003    1000       
   Soil      80.3            2.88e+003    1000       
   Sediment  12.8            1.3e+004     0          
     Persistence Time: 3.27e+003 hr

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