ChemSpider 2D Image | tamolarizine | C27H32N2O3

tamolarizine

  • Molecular FormulaC27H32N2O3
  • Average mass432.555 Da
  • Monoisotopic mass432.241302 Da
  • ChemSpider ID129123

More details:

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

(±)-a-(3,4-Dimethoxyphenyl)-4-(diphenylmethyl)-1-piperazineethanol
0PG3PMK9YA
1-(3,4-Dimethoxyphenyl)-2-[4-(diphenylmethyl)-1-piperazinyl]ethanol [ACD/IUPAC Name]
1-(3,4-Dimethoxyphenyl)-2-[4-(diphenylmethyl)-1-piperazinyl]ethanol [German] [ACD/IUPAC Name]
1-(3,4-Diméthoxyphényl)-2-[4-(diphénylméthyl)-1-pipérazinyl]éthanol [French] [ACD/IUPAC Name]
128229-52-7 [RN]
1-Piperazineethanol, α-(3,4-dimethoxyphenyl)-4-(diphenylmethyl)- [ACD/Index Name]
tamolarizine [INN]
UNII:0PG3PMK9YA
1-(3,4-DIMETHOXYPHENYL)-2-[4-(DIPHENYLMETHYL)PIPERAZIN-1-YL]ETHANOL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6849 [DBID]
NC-1100 [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: 570.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 299.0±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 127.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 23.64
ACD/KOC (pH 5.5): 164.04
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 254.51
ACD/KOC (pH 7.4): 1766.23
Polar Surface Area: 45 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 375.3±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-014  (Modified Grain method)
    Subcooled liquid VP: 7.87E-012 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):  48.7
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.855 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.47E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.224E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -16.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8098
   Biowin2 (Non-Linear Model)     :   0.8366
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8214  (months      )
   Biowin4 (Primary Survey Model) :   2.9411  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0237
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1761
 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):  1.05E-009 Pa (7.87E-012 mm Hg)
  Log Koa (Koawin est  ): 19.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86E+003 
       Octanol/air (Koa) model:  7.11E+006 
   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 = 266.9955 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.844 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    :  2.602E+005
      Log Koc:  5.415 

 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 = 0.997 (BCF = 9.939)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  9.47E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.286E+015  hours   (5.358E+013 days)
    Half-Life from Model Lake : 1.403E+016  hours   (5.845E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       8.35e-007       0.961        1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.296           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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