ChemSpider 2D Image | oxypertine | C23H29N3O2

oxypertine

  • Molecular FormulaC23H29N3O2
  • Average mass379.495 Da
  • Monoisotopic mass379.225983 Da
  • ChemSpider ID4479

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1-[2-(5,6-Dimethoxy-2-methyl-3-indolyl)ethyl]-4-phenylpiperazine
1293
153-87-7 [RN]
1H-Indole, 5,6-dimethoxy-2-methyl-3-[2-(4-phenyl-1-piperazinyl)ethyl]- [ACD/Index Name]
205-818-3 [EINECS]
5,6-Dimethoxy-2-methyl-3-[2-(4-phenyl-1-piperazinyl)ethyl]-1H-indol [German] [ACD/IUPAC Name]
5,6-Dimethoxy-2-methyl-3-[2-(4-phenyl-1-piperazinyl)ethyl]-1H-indole [ACD/IUPAC Name]
5,6-Diméthoxy-2-méthyl-3-[2-(4-phényl-1-pipérazinyl)éthyl]-1H-indole [French] [ACD/IUPAC Name]
5,6-Dimethoxy-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole
5JGL4G25R7
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0899339 [DBID]
D01219 [DBID]
DO 180 [DBID]
NSC169107 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      3230 (estimated with error: 89) NIST Spectra mainlib_120881
    • Retention Index (Normal Alkane):

      2355 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 153877; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Schutz, H.; Wollrab A., The significance of the retention index in toxicologic analysis II, Pharmazie in unzerer Zeit, 17(4), 1988, 97-101.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 555.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 289.8±30.1 °C
Index of Refraction: 1.614
Molar Refractivity: 114.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 4.61
ACD/KOC (pH 5.5): 31.74
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 161.30
ACD/KOC (pH 7.4): 1110.71
Polar Surface Area: 41 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 327.8±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-011  (Modified Grain method)
    Subcooled liquid VP: 9.81E-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):  21.41
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.149 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.845E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -13.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6576
   Biowin2 (Non-Linear Model)     :   0.6511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6070  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7463  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0237
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5142
 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):  1.31E-006 Pa (9.81E-009 mm Hg)
  Log Koa (Koawin est  ): 17.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29 
       Octanol/air (Koa) model:  2.52E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 468.9189 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.423 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.654E+005
      Log Koc:  5.218 

 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 = 2.266 (BCF = 184.6)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.749E+011  hours   (2.812E+010 days)
    Half-Life from Model Lake : 7.363E+012  hours   (3.068E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       3.83e-007       0.547        1000       
   Water     4.22            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.21            3.89e+004    0          
     Persistence Time: 7.98e+003 hr




                    

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