ChemSpider 2D Image | 4385 | C20H22N4O6S

4385

  • Molecular FormulaC20H22N4O6S
  • Average mass446.477 Da
  • Monoisotopic mass446.126007 Da
  • ChemSpider ID4514715

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[({2-[(2-Méthoxyacétyl)amino]-4-(phénylsulfanyl)phényl}amino)méthylylidène]biscarbamate de diméthyle [French] [ACD/IUPAC Name]
[[2-[(Methoxyacetyl)amino]-4-(phenylthio)phenyl]carbonimidoyl]biscarbamic Acid Dimethyl Ester
{(Z)-({2-[(Méthoxyacétyl)amino]-4-(phénylsulfanyl)phényl}amino)[(méthoxycarbonyl)amino]méthylène}carbamate de méthyle
261-205-0 [EINECS]
4385
58306-30-2 [RN]
Bay h 5757
Carbamic acid, N,N'-[[2-[(2-methoxyacetyl)amino]-4-(phenylthio)phenyl]carbonimidoyl]bis-, dimethyl ester [ACD/Index Name]
Dimethyl [({2-[(methoxyacetyl)amino]-4-(phenylsulfanyl)phenyl}amino)methylylidene]biscarbamate [ACD/IUPAC Name]
Dimethyl [[2-(2-Methoxyacetamido)-4-(phenylthio)phenyl]imidocarbonyl]dicarbamate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

33981_RIEDEL [DBID]
BRN 2195764 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      GHS07 Biosynth W-105401
      H302 Biosynth W-105401
      Warning Biosynth W-105401
    • Bio Activity:

      Anti-infection MedChem Express HY-17597
      Anti-infection; MedChem Express HY-17597
      Antiparasitic MedChem Express HY-17597
      Febantel is an anthelmintic for veterinary use on dogs, cats, cattle, sheep, goats, pig and poultry against roundworms and tapeworms. MedChem Express
      Febantel is an anthelmintic for veterinary use on dogs, cats, cattle, sheep, goats, pig and poultry against roundworms and tapeworms.; Target: anthelmintic compound; Febantel is a veteran anthelmintic (wormer) compound belonging to the chemical class of the benzimidazoles, but is a so-called pro-benzimidazole, i.e. MedChem Express HY-17597
      Febantel is an anthelmintic for veterinary use on dogs, cats, cattle, sheep, goats, pig and poultry against roundworms and tapeworms.;Target: anthelmintic compoundFebantel is a veteran anthelmintic (wormer) compound belonging to the chemical class of the benzimidazoles, but is a so-called pro-benzimidazole, i.e. it is transformed into a benzimidazole once it gets into the host's organism. Febantel it is transformed into fenbendazole in the stomach and the intestine of the host, shortly after ingestion. Once transformed its behavior is comparable to the one of fenbendazole. MedChem Express HY-17597

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.598
Molar Refractivity: 115.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 49.99
ACD/KOC (pH 5.5): 571.28
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 33.01
ACD/KOC (pH 7.4): 377.18
Polar Surface Area: 153 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 48.9±7.0 dyne/cm
Molar Volume: 339.4±7.0 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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-013  (Modified Grain method)
    Subcooled liquid VP: 8.51E-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):  33.92
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  427.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.191E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -19.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3717
   Biowin2 (Non-Linear Model)     :   0.0404
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9900  (months      )
   Biowin4 (Primary Survey Model) :   3.4894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5728
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0248
 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):  1.13E-008 Pa (8.51E-011 mm Hg)
  Log Koa (Koawin est  ): 21.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  264 
       Octanol/air (Koa) model:  3.59E+008 
   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 = 152.8264 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.840 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    :  2.775E+004
      Log Koc:  4.443 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.801 (BCF = 6.327)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.303E+017  hours   (3.46E+016 days)
    Half-Life from Model Lake : 9.058E+018  hours   (3.774E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       2.02e-010       1.68         1000       
   Water     24.2            1.44e+003    1000       
   Soil      75.7            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.85e+003 hr




                    

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