ChemSpider 2D Image | terikalant | C24H31NO3

terikalant

  • Molecular FormulaC24H31NO3
  • Average mass381.508 Da
  • Monoisotopic mass381.230408 Da
  • ChemSpider ID59346

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(-)-(s)-1-[2-(4-chromanyl)ethyl]-4-(3,4-dimethoxyphenyl)piperidine
1-{2-[(4S)-3,4-Dihydro-2H-chromen-4-yl]ethyl}-4-(3,4-dimethoxyphenyl)piperidin [German] [ACD/IUPAC Name]
1-{2-[(4S)-3,4-Dihydro-2H-chromen-4-yl]ethyl}-4-(3,4-dimethoxyphenyl)piperidine [ACD/IUPAC Name]
1-{2-[(4S)-3,4-Dihydro-2H-chromén-4-yl]éthyl}-4-(3,4-diméthoxyphényl)pipéridine [French] [ACD/IUPAC Name]
121277-96-1 [RN]
G8ZMP77RGJ
Piperidine, 1-[2-[(4S)-3,4-dihydro-2H-1-benzopyran-4-yl]ethyl]-4-(3,4-dimethoxyphenyl)- [ACD/Index Name]
terikalant [INN]
terikalant [Spanish] [INN]
térikalant [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6678 [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: 496.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 136.6±25.9 °C
Index of Refraction: 1.551
Molar Refractivity: 111.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 3.27
ACD/KOC (pH 5.5): 11.64
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 68.58
ACD/KOC (pH 7.4): 244.30
Polar Surface Area: 31 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 350.6±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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-009  (Modified Grain method)
    Subcooled liquid VP: 1.52E-007 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):  0.4936
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.037977 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.24E-011  atm-m3/mole
   Group Method:   1.77E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.359E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -8.669  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8657
   Biowin2 (Non-Linear Model)     :   0.9633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7772  (months      )
   Biowin4 (Primary Survey Model) :   3.1036  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3340
   Biowin6 (MITI Non-Linear Model):   0.1575
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3627
 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):  2.03E-005 Pa (1.52E-007 mm Hg)
  Log Koa (Koawin est  ): 14.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.148 
       Octanol/air (Koa) model:  64.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.842 
       Mackay model           :  0.922 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.8571 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.673 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.882 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.956E+006
      Log Koc:  6.291 

 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 = 3.731 (BCF = 5386)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.461E+005  hours   (2.692E+004 days)
    Half-Life from Model Lake : 7.049E+006  hours   (2.937E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.73  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.97  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       0.0126          1.34         1000       
   Water     3.73            1.44e+003    1000       
   Soil      46.1            2.88e+003    1000       
   Sediment  50.2            1.3e+004     0          
     Persistence Time: 3.71e+003 hr

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