ChemSpider 2D Image | Acoxatrine | C23H28N2O3

Acoxatrine

  • Molecular FormulaC23H28N2O3
  • Average mass380.480 Da
  • Monoisotopic mass380.209991 Da
  • ChemSpider ID62163

More details:

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

(±)-N-((1-(1,4-Benzodioxan-2-ylmethyl)-4-phenyl-4-piperidyl)methyl)acetamide
748-44-7 [RN]
7IGS0KX75Q
Acetamide, N-[[1-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-4-phenyl-4-piperidinyl]methyl]- [ACD/Index Name]
acoxatrina [Spanish] [INN]
acoxatrine [French] [INN]
Acoxatrine [INN]
ACOXATRINE, (R)-
ACOXATRINE, (S)-
acoxatrinum [Latin] [INN]
More...

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

1552 [DBID]
46GV3M87H6 [DBID]
AIDS143795 [DBID]
AIDS-143795 [DBID]
BRN 0454715 [DBID]
NCI60_022531 [DBID]
NSC665321 [DBID]
R 5385 [DBID]
ZA6XOI61J8 [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: 565.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 295.9±30.1 °C
    Index of Refraction: 1.566
    Molar Refractivity: 108.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 1.30
    ACD/BCF (pH 5.5): 2.18
    ACD/KOC (pH 5.5): 19.31
    ACD/LogD (pH 7.4): 2.82
    ACD/BCF (pH 7.4): 71.40
    ACD/KOC (pH 7.4): 631.77
    Polar Surface Area: 51 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 332.1±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-011  (Modified Grain method)
    Subcooled liquid VP: 2.69E-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):  3.498
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.271 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.333E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -14.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7793
   Biowin2 (Non-Linear Model)     :   0.9338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7430  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2219  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3643
   Biowin6 (MITI Non-Linear Model):   0.0867
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0137
 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):  3.59E-007 Pa (2.69E-009 mm Hg)
  Log Koa (Koawin est  ): 17.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36 
       Octanol/air (Koa) model:  1.16E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.9987 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.807 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.924E+005
      Log Koc:  5.284 

 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 = 2.061 (BCF = 115.2)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.654E+012  hours   (2.356E+011 days)
    Half-Life from Model Lake : 6.168E+013  hours   (2.57E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       1.81e-007       1.61         1000       
   Water     4.62            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.646           3.89e+004    0          
     Persistence Time: 7.7e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement