ChemSpider 2D Image | 5VSP2X37QG | C22H35N3O2

5VSP2X37QG

  • Molecular FormulaC22H35N3O2
  • Average mass373.532 Da
  • Monoisotopic mass373.272919 Da
  • ChemSpider ID61872

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4-(Dimethylamino)-N-(2,6-dimethylphenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
4-(Dimethylamino)-N-(2,6-dimethylphenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]-4-piperidinecarboxamide [ACD/IUPAC Name]
4-(Diméthylamino)-N-(2,6-diméthylphényl)-1-[(1R,2R)-2-hydroxycyclohexyl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 4-(dimethylamino)-N-(2,6-dimethylphenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]- [ACD/Index Name]
5VSP2X37QG
88296-62-2 [RN]
Transcainide
UNII:5VSP2X37QG
(±)-trans-4-(Dimethylamino)-1-(2-hydroxycyclohexyl)-2',6'-isonipectoxylidide
4-(dimethylamino)-N-(2,6-dimethylphenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]piperidine-4-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5555 [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: 529.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 274.0±30.1 °C
Index of Refraction: 1.581
Molar Refractivity: 109.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.93
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 8.63
ACD/KOC (pH 7.4): 98.04
Polar Surface Area: 56 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 329.5±5.0 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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-013  (Modified Grain method)
    Subcooled liquid VP: 1.71E-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):  114.1
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37277 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.825E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -15.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4535
   Biowin2 (Non-Linear Model)     :   0.0293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6080  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7772  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0777
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.1532
 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):  2.28E-009 Pa (1.71E-011 mm Hg)
  Log Koa (Koawin est  ): 17.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+003 
       Octanol/air (Koa) model:  1.72E+005 
   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 = 227.1496 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 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    :  802.3
      Log Koc:  2.904 

 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 = 0.735 (BCF = 5.433)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.473E+014  hours   (1.864E+013 days)
    Half-Life from Model Lake : 4.879E+015  hours   (2.033E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       1.01e-006       1.13         1000       
   Water     27.3            4.32e+003    1000       
   Soil      72.6            8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.67e+003 hr

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