ChemSpider 2D Image | PRECLAMOL | C14H21NO

PRECLAMOL

  • Molecular FormulaC14H21NO
  • Average mass219.323 Da
  • Monoisotopic mass219.162308 Da
  • ChemSpider ID50067

More details:

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

3-(1-Propyl-3-piperidinyl)phenol [ACD/IUPAC Name]
3-(1-Propyl-3-piperidinyl)phenol [German] [ACD/IUPAC Name]
3-(1-Propyl-3-pipéridinyl)phénol [French] [ACD/IUPAC Name]
3-(1-Propylpiperidin-3-yl)phenol
75240-91-4 [RN]
Phenol, 3-(1-propyl-3-piperidinyl)- [ACD/Index Name]
PRECLAMOL [INN]
PRECLAMOL, (R)-
(-)3-(1-Propyl-piperidin-3-yl)-phenol
(+) -3-(1-Propyl-piperidin-3-yl)-phenol ((+)-3-PPP)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8L7H229K4I [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 342.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.9±3.0 kJ/mol
    Flash Point: 158.0±24.6 °C
    Index of Refraction: 1.537
    Molar Refractivity: 66.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 0.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.06
    ACD/LogD (pH 7.4): 1.10
    ACD/BCF (pH 7.4): 1.33
    ACD/KOC (pH 7.4): 11.48
    Polar Surface Area: 23 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 38.7±3.0 dyne/cm
    Molar Volume: 214.2±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-005  (Modified Grain method)
    Subcooled liquid VP: 9.97E-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):  1990
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3482.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-010  atm-m3/mole
   Group Method:   1.28E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.204E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -7.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6083
   Biowin2 (Non-Linear Model)     :   0.3009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4412  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2145  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2403
   Biowin6 (MITI Non-Linear Model):   0.1694
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1288
 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):  0.0133 Pa (9.97E-005 mm Hg)
  Log Koa (Koawin est  ): 10.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000226 
       Octanol/air (Koa) model:  0.022 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00809 
       Mackay model           :  0.0177 
       Octanol/air (Koa) model:  0.637 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.3372 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.696 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.478E+004
      Log Koc:  4.394 

 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 = 1.851 (BCF = 70.98)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.774E+006  hours   (2.823E+005 days)
    Half-Life from Model Lake :  7.39E+007  hours   (3.079E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.000952        1.39         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.558           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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