ChemSpider 2D Image | Benproperine | C21H27NO

Benproperine

  • Molecular FormulaC21H27NO
  • Average mass309.445 Da
  • Monoisotopic mass309.209259 Da
  • ChemSpider ID2236

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

1-[1-(2-Benzylphenoxy)-2-propanyl]piperidin [German] [ACD/IUPAC Name]
1-[1-(2-Benzylphenoxy)-2-propanyl]piperidine [ACD/IUPAC Name]
1-[1-(2-Benzylphénoxy)-2-propanyl]pipéridine [French] [ACD/IUPAC Name]
1-[1-(2-Benzylphenoxy)propan-2-yl]piperidine
1-[1-Methyl-2-[(a-phenyl-o-tolyl)oxy]ethyl]piperidine
1-[1-Methyl-2-[2-(phenylmethyl)phenoxy]ethyl]piperidine
1-[2-(2-Benzylphenoxy)-1-methylethyl]piperidine
2156-27-6 [RN]
243-050-0 [EINECS]
264-745-5 [EINECS]
More...

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

3AA6IZ48YK [DBID]
UNII:3AA6IZ48YK [DBID]
9P1NT3465X [DBID]
A867ZCR5CE [DBID]
BRN 1258822 [DBID]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      2385 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2156276; 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: 1.0±0.1 g/cm3
Boiling Point: 433.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 126.8±27.7 °C
Index of Refraction: 1.559
Molar Refractivity: 96.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 4.23
ACD/KOC (pH 5.5): 13.32
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 44.29
ACD/KOC (pH 7.4): 139.65
Polar Surface Area: 12 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 297.4±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-007  (Modified Grain method)
    Subcooled liquid VP: 7.34E-006 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):  1.92
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48025 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.883E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -5.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7096
   Biowin2 (Non-Linear Model)     :   0.7342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1496  (months      )
   Biowin4 (Primary Survey Model) :   3.1267  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0180
   Biowin6 (MITI Non-Linear Model):   0.0312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6427
 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):  0.000979 Pa (7.34E-006 mm Hg)
  Log Koa (Koawin est  ): 11.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00307 
       Octanol/air (Koa) model:  0.0871 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0997 
       Mackay model           :  0.197 
       Octanol/air (Koa) model:  0.874 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.9071 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.662 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.268E+005
      Log Koc:  5.630 

 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 = 3.591 (BCF = 3895)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.023E+004  hours   (1676 days)
    Half-Life from Model Lake : 4.391E+005  hours   (1.829E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       0.0166          1.32         1000       
   Water     4.77            1.44e+003    1000       
   Soil      48.6            2.88e+003    1000       
   Sediment  46.7            1.3e+004     0          
     Persistence Time: 3.22e+003 hr




                    

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