ChemSpider 2D Image | Roxane | C19H28N2O4

Roxane

  • Molecular FormulaC19H28N2O4
  • Average mass348.437 Da
  • Monoisotopic mass348.204895 Da
  • ChemSpider ID4926

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

2-(Acetyloxy)-N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]acetamide
2-Oxo-2-({3-[3-(1-piperidinylmethyl)phenoxy]propyl}amino)ethyl acetate [ACD/IUPAC Name]
2-Oxo-2-({3-[3-(1-piperidinylmethyl)phenoxy]propyl}amino)ethyl-acetat [German] [ACD/IUPAC Name]
2-Oxo-2-({3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}amino)ethyl acetate
2-Oxo-2-({3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}amino)ethylacetat
78628-28-1 [RN]
Acetamide, 2-(acetyloxy)-N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]- [ACD/Index Name]
ACETAMIDE, 2-HYDROXY-N-(3-(m-(PIPERIDINOMETHYL)PHENOXY)PROPYL)-, ACETATE (ester)
Acétate de 2-oxo-2-({3-[3-(1-pipéridinylméthyl)phénoxy]propyl}amino)éthyle [French] [ACD/IUPAC Name]
Altat [Trade name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HOE 760 [DBID]
BRN 5829308 [DBID]
TZU 0460 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 537.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 278.7±28.7 °C
Index of Refraction: 1.533
Molar Refractivity: 95.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): -0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.05
Polar Surface Area: 68 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 308.3±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-010  (Modified Grain method)
    Subcooled liquid VP: 3.92E-008 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):  32.42
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2180.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.053E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -13.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8926
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2022  (months      )
   Biowin4 (Primary Survey Model) :   3.5685  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5302
   Biowin6 (MITI Non-Linear Model):   0.3912
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4215
 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):  5.23E-006 Pa (3.92E-008 mm Hg)
  Log Koa (Koawin est  ): 15.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.574 
       Octanol/air (Koa) model:  1.61E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.1295 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.729 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6511
      Log Koc:  3.814 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.970E-001  L/mol-sec
  Kb Half-Life at pH 8:      27.007  days   
  Kb Half-Life at pH 7:     270.074  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.365 (BCF = 23.19)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.14E+011  hours   (2.558E+010 days)
    Half-Life from Model Lake : 6.698E+012  hours   (2.791E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       3.13e-007       1.46         1000       
   Water     12.8            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  0.157           1.3e+004     0          
     Persistence Time: 2.5e+003 hr




                    

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