ChemSpider 2D Image | Profadol | C14H21NO

Profadol

  • Molecular FormulaC14H21NO
  • Average mass219.323 Da
  • Monoisotopic mass219.162308 Da
  • ChemSpider ID9498

More details:






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

13104-68-2 [RN]
13104-69-3 [RN]
3-(1-Methyl-3-propyl-3-pyrrolidinyl)phenol [ACD/IUPAC Name]
3-(1-Methyl-3-propyl-3-pyrrolidinyl)phenol [German] [ACD/IUPAC Name]
3-(1-Méthyl-3-propyl-3-pyrrolidinyl)phénol [French] [ACD/IUPAC Name]
3-(1-Methyl-3-propylpyrrolidin-3-yl)phenol
41GDG43FTT
428-37-5 [RN]
89XH4S010S
9TM4MXU27E
More...

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

2525 [DBID]
A-2205 [DBID]
BRN 1373919 [DBID]
CI 572 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1840 (estimated with error: 89) NIST Spectra mainlib_120945
    • Retention Index (Normal Alkane):

      1748 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 428375; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) 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: 336.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 152.3±24.6 °C
Index of Refraction: 1.535
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: 2.97
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.15
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.96
Polar Surface Area: 23 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 214.9±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000159 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):  2143
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3181.5 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:   1.02E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.003E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -7.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3697
   Biowin2 (Non-Linear Model)     :   0.0414
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3039  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1295  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2984
   Biowin6 (MITI Non-Linear Model):   0.1584
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3412
 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):  0.0212 Pa (0.000159 mm Hg)
  Log Koa (Koawin est  ): 10.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000142 
       Octanol/air (Koa) model:  0.0205 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00509 
       Mackay model           :  0.0112 
       Octanol/air (Koa) model:  0.621 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.1382 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.812 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00814 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.109E+004
      Log Koc:  4.324 

 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 = 1.822 (BCF = 66.41)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.501E+006  hours   (3.542E+005 days)
    Half-Life from Model Lake : 9.274E+007  hours   (3.864E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       0.000761        1.62         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.522           8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

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