ChemSpider 2D Image | N-{[4-(2-Ethoxyphenyl)-1-piperazinyl]carbonothioyl}-1-adamantanecarboxamide | C24H33N3O2S

N-{[4-(2-Ethoxyphenyl)-1-piperazinyl]carbonothioyl}-1-adamantanecarboxamide

  • Molecular FormulaC24H33N3O2S
  • Average mass427.603 Da
  • Monoisotopic mass427.229340 Da
  • ChemSpider ID3453943

More details:

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

N-{[4-(2-Ethoxyphenyl)-1-piperazinyl]carbonothioyl}-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-{[4-(2-Ethoxyphenyl)-1-piperazinyl]carbonothioyl}-1-adamantanecarboxamide [ACD/IUPAC Name]
N-{[4-(2-Éthoxyphényl)-1-pipérazinyl]carbonothioyl}-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-[[4-(2-ethoxyphenyl)-1-piperazinyl]thioxomethyl]- [ACD/Index Name]
N-[[4-(2-ethoxyphenyl)-1-piperazinyl]-sulfanylidenemethyl]-1-adamantanecarboxamide

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

MLS000390163 [DBID]
SMR000259427 [DBID]
ZINC04868057 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.621
Molar Refractivity: 121.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 223.18
ACD/KOC (pH 5.5): 1512.89
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 314.36
ACD/KOC (pH 7.4): 2130.96
Polar Surface Area: 77 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 345.1±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-012  (Modified Grain method)
    Subcooled liquid VP: 3.09E-010 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):  0.05671
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.151E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -11.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7070
   Biowin2 (Non-Linear Model)     :   0.6505
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6207  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2773  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1886
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0478
 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):  4.12E-008 Pa (3.09E-010 mm Hg)
  Log Koa (Koawin est  ): 16.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  72.8 
       Octanol/air (Koa) model:  9.06E+003 
   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 = 275.6911 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.934 Min
   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    :  3.441E+004
      Log Koc:  4.537 

 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 = 3.412 (BCF = 2581)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.35E+009  hours   (3.479E+008 days)
    Half-Life from Model Lake : 9.109E+010  hours   (3.795E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       0.000794        0.931        1000       
   Water     2.4             4.32e+003    1000       
   Soil      73.5            8.64e+003    1000       
   Sediment  24.1            3.89e+004    0          
     Persistence Time: 9.81e+003 hr

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