ChemSpider 2D Image | terciprazine | C22H29F3N2O2

terciprazine

  • Molecular FormulaC22H29F3N2O2
  • Average mass410.473 Da
  • Monoisotopic mass410.218109 Da
  • ChemSpider ID62007

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

(±)-a-[[(1-Ethynylcyclohexyl)oxy]methyl]-4-(a,a,a-trifluoro-m-tolyl)-1-piperazineethanol
(±)-α-(((1-Ethynylcyclohexyl)oxy)methyl)-4-(α,α,α-trifluoro-m-tolyl)-1-piperazineethanol
1-[(1-Ethinylcyclohexyl)oxy]-3-{4-[3-(trifluormethyl)phenyl]-1-piperazinyl}-2-propanol [German] [ACD/IUPAC Name]
1-[(1-Ethynylcyclohexyl)oxy]-3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-2-propanol [ACD/IUPAC Name]
1-[(1-Éthynylcyclohexyl)oxy]-3-{4-[3-(trifluorométhyl)phényl]-1-pipérazinyl}-2-propanol [French] [ACD/IUPAC Name]
1-[(1-Ethynylcyclohexyl)oxy]-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propan-2-ol
1-Piperazineethanol, α-[[(1-ethynylcyclohexyl)oxy]methyl]-4-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
56693-15-3 [RN]
terciprazine [INN]
1-((1-ethynylcyclohexyl)oxy)-3-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)propan-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:TCE6830H8P [DBID]
TCE6830H8P [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 522.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 269.5±30.1 °C
Index of Refraction: 1.553
Molar Refractivity: 106.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 76.02
ACD/KOC (pH 5.5): 382.00
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 795.86
ACD/KOC (pH 7.4): 3999.28
Polar Surface Area: 36 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 47.9±5.0 dyne/cm
Molar Volume: 331.2±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-010  (Modified Grain method)
    Subcooled liquid VP: 7.23E-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):  14.13
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  485.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.428E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -11.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7514
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2087  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3714  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1378
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3481
 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):  9.64E-007 Pa (7.23E-009 mm Hg)
  Log Koa (Koawin est  ): 15.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11 
       Octanol/air (Koa) model:  643 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.2993 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.143 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6103
      Log Koc:  3.786 

 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 = 1.606 (BCF = 40.4)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  6.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.833E+010  hours   (7.639E+008 days)
    Half-Life from Model Lake :     2E+011  hours   (8.334E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       1.72e-005       2.29         1000       
   Water     4.23            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.18            3.89e+004    0          
     Persistence Time: 7.97e+003 hr

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