ChemSpider 2D Image | bidisomide | C22H34ClN3O2

bidisomide

  • Molecular FormulaC22H34ClN3O2
  • Average mass407.977 Da
  • Monoisotopic mass407.233948 Da
  • ChemSpider ID53942

More details:

Featured data source
The Merck Index Online

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

(±)-a-[2-[Acetyl(1-methylethyl)amino]ethyl]-a-(2-chlorophenyl)-1-piperidinebutanamide
103810-45-3 [RN]
1-Piperidinebutanamide, α-[2-[acetyl(1-methylethyl)amino]ethyl]-α-(2-chlorophenyl)- [ACD/Index Name]
2X3Z153A4O
4-[Acetyl(isopropyl)amino]-2-(2-chlorophenyl)-2-[2-(1-piperidinyl)ethyl]butanamide [ACD/IUPAC Name]
4-[Acétyl(isopropyl)amino]-2-(2-chlorophényl)-2-[2-(1-pipéridinyl)éthyl]butanamide [French] [ACD/IUPAC Name]
4-[acetyl(isopropyl)amino]-2-(2-chlorophenyl)-2-[2-(piperidin-1-yl)ethyl]butanamide
4-[Acetyl(isopropyl)amino]-2-(2-chlorphenyl)-2-[2-(1-piperidinyl)ethyl]butanamid [German] [ACD/IUPAC Name]
4-[acetyl(propan-2-yl)amino]-2-(2-chlorophenyl)-2-[2-(piperidin-1-yl)ethyl]butanamide
bidisomide [USAN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6598 [DBID]
724QM1F308 [DBID]
9QA3Z040U9 [DBID]
BRN 6536016 [DBID]
D03113 [DBID]
SC 40230 [DBID]
SC-40230 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 599.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.3±3.0 kJ/mol
    Flash Point: 316.5±30.1 °C
    Index of Refraction: 1.540
    Molar Refractivity: 113.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 0.55
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.12
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 6.56
    ACD/KOC (pH 7.4): 46.17
    Polar Surface Area: 67 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 45.0±3.0 dyne/cm
    Molar Volume: 362.7±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.77E-012  (Modified Grain method)
    Subcooled liquid VP: 1.46E-009 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):  5.038
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  306.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.279E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -13.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4020
   Biowin2 (Non-Linear Model)     :   0.0334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5156  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0632  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0203
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3934
 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):  1.95E-007 Pa (1.46E-009 mm Hg)
  Log Koa (Koawin est  ): 16.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.4 
       Octanol/air (Koa) model:  4.39E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.9982 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.898 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.746E+005
      Log Koc:  5.439 

 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 = 1.765 (BCF = 58.25)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.45E+011  hours   (2.271E+010 days)
    Half-Life from Model Lake : 5.945E+012  hours   (2.477E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       4.01e-006       1.8          1000       
   Water     5.77            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  0.275           3.89e+004    0          
     Persistence Time: 7.02e+003 hr

    Click to predict properties on the Chemicalize site


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