ChemSpider 2D Image | TCMDC-124312 | C27H35N3O4

TCMDC-124312

  • Molecular FormulaC27H35N3O4
  • Average mass465.585 Da
  • Monoisotopic mass465.262756 Da
  • ChemSpider ID20437613

More details:

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

Cyclohexanecarboxamide, N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)-1-piperazinyl]ethyl]- [ACD/Index Name]
N-{2-(1,3-Benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)-1-piperazinyl]ethyl}cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-{2-(1,3-Benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)-1-piperazinyl]ethyl}cyclohexanecarboxamide [ACD/IUPAC Name]
N-{2-(1,3-Benzodioxol-5-yl)-2-[4-(4-méthoxyphényl)-1-pipérazinyl]éthyl}cyclohexanecarboxamide [French] [ACD/IUPAC Name]
N-{2-(1,3-Benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl}cyclohexanecarboxamide
TCMDC-124312
MMV019662
N-(2-(benzo[d][1,3]dioxol-5-yl)-2-(4-(4-methoxyphenyl)piperazin-1-yl)ethyl)cyclohexanecarboxamide
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.565598476 GlaxoSmithKline Malaria Set

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

Density: 1.2±0.1 g/cm3
Boiling Point: 683.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.2±3.0 kJ/mol
Flash Point: 367.1±31.5 °C
Index of Refraction: 1.593
Molar Refractivity: 130.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 13.94
ACD/KOC (pH 5.5): 98.29
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 220.25
ACD/KOC (pH 7.4): 1552.81
Polar Surface Area: 63 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 385.0±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-014  (Modified Grain method)
    Subcooled liquid VP: 2E-011 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):  0.1013
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.498E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -17.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7212
   Biowin2 (Non-Linear Model)     :   0.8002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4321  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0368  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1770
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1966
 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):  2.67E-009 Pa (2E-011 mm Hg)
  Log Koa (Koawin est  ): 22.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+003 
       Octanol/air (Koa) model:  3.11E+009 
   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 = 330.4582 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.304 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    :  7.719E+005
      Log Koc:  5.888 

 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 = 2.969 (BCF = 930.4)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.138E+016  hours   (4.742E+014 days)
    Half-Life from Model Lake : 1.242E+017  hours   (5.173E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       1.41e-008       0.777        1000       
   Water     3.27            4.32e+003    1000       
   Soil      87.5            8.64e+003    1000       
   Sediment  9.21            3.89e+004    0          
     Persistence Time: 8.96e+003 hr

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