ChemSpider 2D Image | Clamikalant | C19H22ClN3O5S2

Clamikalant

  • Molecular FormulaC19H22ClN3O5S2
  • Average mass471.978 Da
  • Monoisotopic mass471.068939 Da
  • ChemSpider ID2301423

More details:

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

158751-64-5 [RN]
5-Chlor-2-methoxy-N-(2-{4-methoxy-3-[(methylcarbamothioyl)sulfamoyl]phenyl}ethyl)benzamid [German] [ACD/IUPAC Name]
5-Chloro-2-methoxy-N-(2-{4-methoxy-3-[(methylcarbamothioyl)sulfamoyl]phenyl}ethyl)benzamide [ACD/IUPAC Name]
5-Chloro-2-méthoxy-N-(2-{4-méthoxy-3-[(méthylcarbamothioyl)sulfamoyl]phényl}éthyl)benzamide [French] [ACD/IUPAC Name]
5-Chloro-2-methoxy-N-[2-[4-methoxy-3-[[[(methylamino)thioxomethyl]amino]sulfonyl]phenyl]ethyl]benzamide
Benzamide, 5-chloro-2-methoxy-N-[2-[4-methoxy-3-[[[(methylamino)thioxomethyl]amino]sulfonyl]phenyl]ethyl]- [ACD/Index Name]
clamikalant [Spanish] [INN]
clamikalant [French] [INN]
Clamikalant [INN]
clamikalantum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7755 [DBID]
94301K998R [DBID]
UNII-94301K998R [DBID]
UNII:94301K998R [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: 1.601
    Molar Refractivity: 119.2±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.16
    ACD/LogD (pH 5.5): 0.65
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.66
    ACD/LogD (pH 7.4): 0.39
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.78
    Polar Surface Area: 146 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 54.9±3.0 dyne/cm
    Molar Volume: 347.8±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-015  (Modified Grain method)
    Subcooled liquid VP: 2.52E-012 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):  11.23
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051551 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.814E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -15.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0792
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6501  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4980  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0022
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2530
 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):  3.36E-010 Pa (2.52E-012 mm Hg)
  Log Koa (Koawin est  ): 17.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E+003 
       Octanol/air (Koa) model:  1.18E+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 =  88.6076 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.449 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    :  2785
      Log Koc:  3.445 

 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 = 1.088 (BCF = 12.26)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.2E+014  hours   (5E+012 days)
    Half-Life from Model Lake : 1.309E+015  hours   (5.454E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       2.62e-005       2.9          1000       
   Water     15.6            4.32e+003    1000       
   Soil      84.3            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 4.03e+003 hr

    Click to predict properties on the Chemicalize site


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