ChemSpider 2D Image | MFCD01859588 | C22H24ClN3O2S

MFCD01859588

  • Molecular FormulaC22H24ClN3O2S
  • Average mass429.963 Da
  • Monoisotopic mass429.127777 Da
  • ChemSpider ID2376426

More details:

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

Ethanediamide, N1-[(4-chlorophenyl)methyl]-N2-(4-tricyclo[3.3.1.13,7]dec-1-yl-2-thiazolyl)- [ACD/Index Name]
MFCD01859588
N-(4-Adamantan-1-yl-thiazol-2-yl)-N'-(4-chloro-benzyl)-oxalamide
N-[4-(Adamantan-1-yl)-1,3-thiazol-2-yl]-N'-(4-chlorbenzyl)ethandiamid [German] [ACD/IUPAC Name]
N-[4-(Adamantan-1-yl)-1,3-thiazol-2-yl]-N'-(4-chlorobenzyl)ethanediamide [ACD/IUPAC Name]
N-[4-(Adamantan-1-yl)-1,3-thiazol-2-yl]-N'-(4-chlorobenzyl)éthanediamide [French] [ACD/IUPAC Name]
333760-27-3 [RN]
N-(4-chlorobenzyl)-N'-[4-(tricyclo[3.3.1.13,7]dec-1-yl)-1,3-thiazol-2-yl]ethanediamide
N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-[(4-chlorophenyl)methyl]oxamide

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

BAS 00919865 [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: 1.666
    Molar Refractivity: 115.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.34
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 575.20
    ACD/KOC (pH 5.5): 2087.11
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 37.01
    ACD/KOC (pH 7.4): 134.30
    Polar Surface Area: 99 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 64.4±3.0 dyne/cm
    Molar Volume: 309.3±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) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.61E-015  (Modified Grain method)
    Subcooled liquid VP: 6.07E-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):  0.01508
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1177 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.94E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.605E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -13.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5968
   Biowin2 (Non-Linear Model)     :   0.1895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7219  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0989
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1224
 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):  8.09E-010 Pa (6.07E-012 mm Hg)
  Log Koa (Koawin est  ): 19.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E+003 
       Octanol/air (Koa) model:  6.04E+006 
   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 =  35.3622 E-12 cm3/molecule-sec
      Half-Life =     0.302 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.630 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    :  5.752E+004
      Log Koc:  4.760 

 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 = 3.917 (BCF = 8265)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  9.94E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.221E+012  hours   (5.089E+010 days)
    Half-Life from Model Lake : 1.332E+013  hours   (5.552E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.39  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       0.0003          7.26         1000       
   Water     1.2             4.32e+003    1000       
   Soil      60.6            8.64e+003    1000       
   Sediment  38.2            3.89e+004    0          
     Persistence Time: 1.29e+004 hr

    Click to predict properties on the Chemicalize site


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