ChemSpider 2D Image | propipocaine | C17H25NO2

propipocaine

  • Molecular FormulaC17H25NO2
  • Average mass275.386 Da
  • Monoisotopic mass275.188538 Da
  • ChemSpider ID64027

More details:

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

1-Propanone, 3-(1-piperidinyl)-1-(4-propoxyphenyl)- [ACD/Index Name]
3-(1-Piperidinyl)-1-(4-propoxyphenyl)-1-propanon [German] [ACD/IUPAC Name]
3-(1-Piperidinyl)-1-(4-propoxyphenyl)-1-propanone [ACD/IUPAC Name]
3-(1-Pipéridinyl)-1-(4-propoxyphényl)-1-propanone [French] [ACD/IUPAC Name]
3670-68-6 [RN]
3-Piperidin-1-yl-1-(4-propoxy-phenyl)-propan-1-one
4-n-Propoxy-b-(1-piperidyl)propiophenone
b-Piperidinoethyl 4-Propoxyphenyl Ketone
propipocaína [Spanish] [INN]
propipocaine [INN]
More...

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

2078 [DBID]
S 142 [DBID]
A2543/0108224 [DBID]
BAS 00363806 [DBID]
BRN 0208918 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 411.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 202.6±23.2 °C
Index of Refraction: 1.520
Molar Refractivity: 81.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.68
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 12.93
ACD/KOC (pH 7.4): 92.83
Polar Surface Area: 30 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 268.0±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-006  (Modified Grain method)
    Subcooled liquid VP: 4.18E-005 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):  99.62
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  201.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.95E-010  atm-m3/mole
   Group Method:   2.03E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.422E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -7.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5499
   Biowin2 (Non-Linear Model)     :   0.2092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2552  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2173  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4506
   Biowin6 (MITI Non-Linear Model):   0.3301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4100
 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):  0.00557 Pa (4.18E-005 mm Hg)
  Log Koa (Koawin est  ): 11.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000538 
       Octanol/air (Koa) model:  0.0532 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0191 
       Mackay model           :  0.0413 
       Octanol/air (Koa) model:  0.81 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.3920 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.821 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0302 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3687
      Log Koc:  3.567 

 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 = 1.382 (BCF = 24.1)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.786E+005  hours   (1.994E+004 days)
    Half-Life from Model Lake : 5.221E+006  hours   (2.176E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.0125          1.64         1000       
   Water     12.3            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  1.77            8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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