ChemSpider 2D Image | Ethyl 4-({[4-(adamantan-1-yl)piperazin-1-yl]carbothioyl}amino)benzoate | C24H33N3O2S

Ethyl 4-({[4-(adamantan-1-yl)piperazin-1-yl]carbothioyl}amino)benzoate

  • Molecular FormulaC24H33N3O2S
  • Average mass427.603 Da
  • Monoisotopic mass427.229340 Da
  • ChemSpider ID3494361

More details:

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

4-({[4-(Adamantan-1-yl)-1-pipérazinyl]carbonothioyl}amino)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[thioxo(4-tricyclo[3.3.1.13,7]dec-1-yl-1-piperazinyl)methyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-({[4-(adamantan-1-yl)-1-piperazinyl]carbonothioyl}amino)benzoate [ACD/IUPAC Name]
Ethyl 4-({[4-(adamantan-1-yl)piperazin-1-yl]carbothioyl}amino)benzoate
Ethyl-4-({[4-(adamantan-1-yl)-1-piperazinyl]carbonothioyl}amino)benzoat [German] [ACD/IUPAC Name]
4-[(4-Adamantan-1-yl-piperazine-1-carbothioyl)-amino]-benzoic acid ethyl ester
ethyl 4-({[4-(tricyclo[3.3.1.13,7]dec-1-yl)piperazin-1-yl]carbonothioyl}amino)benzoate
ethyl 4-{[(4-adamantanylpiperazinyl)thioxomethyl]amino}benzoate

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

A2736/0116219 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 540.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 280.4±32.9 °C
Index of Refraction: 1.651
Molar Refractivity: 123.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 568.09
ACD/KOC (pH 5.5): 2378.56
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1679.22
ACD/KOC (pH 7.4): 7030.83
Polar Surface Area: 77 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 62.5±3.0 dyne/cm
Molar Volume: 337.3±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.11E-011  (Modified Grain method)
    Subcooled liquid VP: 1.1E-008 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):  5.918
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.062091 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.661E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -10.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5391
   Biowin2 (Non-Linear Model)     :   0.4406
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8733  (months      )
   Biowin4 (Primary Survey Model) :   3.2238  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2105
   Biowin6 (MITI Non-Linear Model):   0.0176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4861
 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):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 14.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  76.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.4962 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7097
      Log Koc:  3.851 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.194E-004  L/mol-sec
  Kb Half-Life at pH 8:      35.456  years  
  Kb Half-Life at pH 7:     354.562  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.501 (BCF = 316.8)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.062E+009  hours   (4.425E+007 days)
    Half-Life from Model Lake : 1.159E+010  hours   (4.827E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.000605        1.23         1000       
   Water     8.36            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.7             1.3e+004     0          
     Persistence Time: 2.93e+003 hr

Click to predict properties on the Chemicalize site


Advertisement